************************************************************************ *************** 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 09:51:55 2019 Host name : nazare014.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 9.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 9 : 0.00000000 0.00000000 1.40000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- F _1 18.998403 F _2 18.998403 Total mass: 37.996806 amu Natural abundance: 100.000 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- F 2 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 18.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.4000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 F z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 F x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 F y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 F z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 F x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 F y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- F _1 F _2 ------ ------ F _1: 0.000000 F _2: 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F _2 F _1 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.854771 0.000000 1.000000 0.000000 IC 20.854771 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 24233.26 MHz ( 0.808334 cm-1) @ Nuclear repulsion energy : 28.928571428571 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 F s 1 + 2 2 F s 3 + 4 3 F s 5 + 6 4 F pz 11 - 12 5 F pz 17 - 18 6 F dxx 19 + 20 7 F dyy 25 + 26 8 F dzz 29 + 30 Symmetry B3u( 2) 9 F px 7 + 8 10 F px 13 + 14 11 F dxz 23 - 24 Symmetry B2u( 3) 12 F py 9 + 10 13 F py 15 + 16 14 F dyz 27 - 28 Symmetry B1g( 4) 15 F dxy 21 + 22 Symmetry B1u( 5) 16 F s 1 - 2 17 F s 3 - 4 18 F s 5 - 6 19 F pz 11 + 12 20 F pz 17 + 18 21 F dxx 19 - 20 22 F dyy 25 - 26 23 F dzz 29 - 30 Symmetry B2g( 6) 24 F px 7 - 8 25 F px 13 - 14 26 F dxz 23 + 24 Symmetry B3g( 7) 27 F py 9 - 10 28 F py 15 - 16 29 F dyz 27 + 28 Symmetry Au ( 8) 30 F dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.05 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -26.385084 -1.755111 -0.795361 Huckel EHT eigenvalues for symmetry : 2 -0.791828 Huckel EHT eigenvalues for symmetry : 3 -0.791828 Huckel EHT eigenvalues for symmetry : 5 -26.384489 -1.469612 -0.580743 Huckel EHT eigenvalues for symmetry : 6 -0.668172 Huckel EHT eigenvalues for symmetry : 7 -0.668172 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:51:55 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -198.604384947 1.51D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.004858 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.672803514 2.77D-01 -6.84D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.000605 @ MULPOP F _1 0.00; F _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.676354463 7.34D-02 -3.55D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002332 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.676745927 2.39D-02 -3.91D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001665 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.676778540 3.49D-03 -3.26D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001852 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 6 -198.676779163 1.66D-04 -6.23D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001830 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.676779165 8.93D-06 -1.34D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001831 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.676779165 1.16D-06 -3.98D-12 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001831 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.676779165 2.87D-07 -1.14D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.676779164579 2.87D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 18 Orbital occupations : 3 1 1 0 2 1 1 0 Sym Hartree-Fock orbital energies 1 Ag -26.43961564 -1.73592094 -0.71877999 1.49208229 1.71930303 3.51831152 3.88745998 7.56627484 2 B3u -0.79334475 1.29897898 3.73764560 3 B2u -0.79334475 1.29897898 3.73764560 4 B1g 3.88745998 5 B1u -26.43940456 -1.51603421 0.04643706 1.35996013 2.13609478 3.91966265 4.81143619 7.90049382 6 B2g -0.67440721 1.49690634 4.08201296 7 B3g -0.67440721 1.49690634 4.08201296 8 Au 3.91966265 E(LUMO) : 0.04643706 au (symmetry 5) - E(HOMO) : -0.67440721 au (symmetry 6) ------------------------------------------ gap : 0.72084427 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.023 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -198.676779164579 @ Nuclear repulsion: 28.928571428571 @ Electronic energy: -227.605350593150 @ Final gradient norm: 0.000000286601 Date and time (Linux) : Wed Oct 9 09:51:55 2019 Host name : nazare014.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7073 -0.0016 0.0076 -0.3202 0.1912 0.0105 0.0000 2 F :s 0.0017 0.6710 0.1721 -1.4209 0.8940 0.1339 0.0000 3 F :s -0.0001 -0.0183 0.0261 1.8519 -0.9445 0.0020 -0.0000 4 F :pz -0.0009 -0.0778 0.6344 -0.4849 -0.9155 -0.0872 0.0000 5 F :pz 0.0006 0.0071 0.0114 0.6280 0.9727 0.0357 -0.0000 6 F :dxx -0.0004 -0.0022 0.0039 -0.0834 0.0323 0.1677 0.3533 7 F :dyy -0.0004 -0.0022 0.0039 -0.0834 0.0323 0.1677 -0.3533 8 F :dzz -0.0006 0.0052 -0.0150 -0.0755 0.0743 -0.4260 0.0000 Orbital 8 1 F :s 0.3871 2 F :s 2.8453 3 F :s -0.8773 4 F :pz 0.0499 5 F :pz -0.0340 6 F :dxx -0.5808 7 F :dyy -0.5808 8 F :dzz -0.5491 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6850 -0.9437 -0.0415 2 F :px -0.0091 1.0846 0.0836 3 F :dxz -0.0088 -0.0160 0.7016 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6850 -0.9437 -0.0415 2 F :py -0.0091 1.0846 0.0836 3 F :dyz -0.0088 -0.0160 0.7016 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7065 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7074 0.0024 -0.0031 -0.1028 0.4812 0.0000 0.2091 2 F :s 0.0020 0.7342 -0.2019 -0.5599 1.8829 0.0000 0.7993 3 F :s -0.0012 0.0099 -0.1103 0.3796 -3.0108 -0.0000 -1.2851 4 F :pz -0.0007 0.0742 0.7244 -0.8594 -0.3318 -0.0000 -0.1426 5 F :pz 0.0011 -0.0164 0.1939 1.3747 1.1309 0.0000 0.6774 6 F :dxx -0.0003 -0.0002 -0.0015 -0.0278 0.0728 0.3538 0.2319 7 F :dyy -0.0003 -0.0002 -0.0015 -0.0278 0.0728 -0.3538 0.2319 8 F :dzz -0.0006 -0.0028 0.0057 -0.0259 0.1573 -0.0000 -0.4286 Orbital 8 1 F :s 0.3040 2 F :s 2.6010 3 F :s -0.2145 4 F :pz 0.0547 5 F :pz -0.3643 6 F :dxx -0.6218 7 F :dyy -0.6218 8 F :dzz -0.5423 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7408 -0.9239 0.0860 2 F :px 0.0003 1.3072 -0.1606 3 F :dxz -0.0006 0.0317 0.7160 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7408 -0.9239 0.0860 2 F :py 0.0003 1.3072 -0.1606 3 F :dyz -0.0006 0.0317 0.7160 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7077 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:51:55 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster MP2 energy : -199.0904196154439774 Iter. 1: Coupled cluster CC2 energy : -199.0904552483131909 Iter. 2: Coupled cluster CC2 energy : -199.0960169460401232 Iter. 3: Coupled cluster CC2 energy : -199.0970393027373575 Iter. 4: Coupled cluster CC2 energy : -199.0970341901251572 Iter. 5: Coupled cluster CC2 energy : -199.0970362854459950 Iter. 6: Coupled cluster CC2 energy : -199.0970370290245626 Iter. 7: Coupled cluster CC2 energy : -199.0970371879143954 Iter. 8: Coupled cluster CC2 energy : -199.0970371297816541 Iter. 9: Coupled cluster CC2 energy : -199.0970371284249723 CC2 energy converged to within 0.10D-07 is -199.097037128425 Final 2-norm of the CC vector function: 2.98260773D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6767791646 Total MP2 energy: -199.0904196154 Total CC2 energy: -199.0970371284 +--------------------------------------------+ ! 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: 2617 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.818 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9820695131 26.7234708416 2 1.4397464940 39.1774950127 3 1.4408063675 39.2063356370 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.114967615333853 @@ 1 2 -197.657290634443569 @@ 1 3 -197.656230760967873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.7235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7883 % Double Excitation Contribution : 10.2117 % ||T1||/||T2|| : 2.9653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.942380 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | 0.176802 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.204693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.189513 Printed all double excitations greater than 0.063911 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2124 % Double Excitation Contribution : 97.7876 % ||T1||/||T2|| : 0.1504 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 6 | 1 1 | 32 | | 0.104571 | | 7 7 | 1 1 | 34 | | -0.104571 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.698857 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.698857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.029748 Printed all double excitations greater than 0.197775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9912 % Double Excitation Contribution : 96.0088 % ||T1||/||T2|| : 0.2039 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.094027 | | 2 2 | 1 1 | 16 | | -0.096386 | | 3 3 | 1 1 | 18 | | -0.096386 | | 6 6 | 1 1 | 32 | | 0.074712 | | 7 7 | 1 1 | 34 | | 0.074712 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.678845 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.678845 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.039956 Printed all double excitations greater than 0.195968 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8894940024 24.2043630504 2 1.3669644034 37.1969935813 3 1.4416442054 39.2291343681 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.207543126073375 @@ 1 2 -197.730072725060950 @@ 1 3 -197.655392922990444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8523 % Double Excitation Contribution (+/-): 0.2231 % / 0.9246 % ||T1||/||T2|| : 9.2808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.986829 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.054775 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.198849 Printed all double excitations greater than 0.021426 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.1970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4613 % Double Excitation Contribution (+/-): 0.2031 % / 0.3355 % ||T1||/||T2|| : 13.5881 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 | 16 | | 0.603021 | | 3 3 | 1 1 | 18 | | 0.603021 | | 6 6 | 1 1 | 32 | | 0.343291 | | 7 7 | 1 1 | 34 | | 0.343291 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.024510 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.024510 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.032081 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.032081 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (+) 1901 | -0.015935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.199461 Printed all double excitations greater than 0.014679 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8473 % Double Excitation Contribution (+/-): 0.4494 % / 0.7033 % ||T1||/||T2|| : 9.2604 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 | 16 | | 0.661237 | | 3 3 | 1 1 | 18 | | -0.661237 | | 6 6 | 1 1 | 32 | | 0.238477 | | 7 7 | 1 1 | 34 | | -0.238477 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.039119 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.039119 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.043906 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.043906 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.024558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021472 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1469639870 3.9990935155 2 1.4221190035 38.6978265972 3 1.5785601056 42.9548055316 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.950073141416084 @@ 2 2 -197.674918124901694 @@ 2 3 -197.518477022840756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3383 % Double Excitation Contribution : 4.6617 % ||T1||/||T2|| : 4.5223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.973009 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.165021 | | 1 5 6 1 | 2 5 1 2 | 19 11 | 1353 | -0.046844 | | 1 5 6 1 | 4 5 1 2 | 21 11 | 1355 | -0.044418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2308 % Double Excitation Contribution : 7.7692 % ||T1||/||T2|| : 3.4455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.954352 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.134639 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.122466 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.112956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192074 Printed all double excitations greater than 0.055747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5259 % Double Excitation Contribution : 67.4741 % ||T1||/||T2|| : 0.6943 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 | 7 | | 0.140392 | | 1 2 | 2 1 | 8 | | 0.374679 | | 2 1 | 1 3 | 5 | | 0.365770 | | 5 6 | 1 1 | 17 | | -0.143038 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.810231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.114063 Printed all double excitations greater than 0.164285 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1002806838 2.7287762156 2 1.3919080573 37.8757449320 3 1.5621232339 42.5075355014 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.996756444630478 @@ 2 2 -197.705129071128141 @@ 2 3 -197.534913894508207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8003 % Double Excitation Contribution (+/-): 0.2460 % / 0.9537 % ||T1||/||T2|| : 9.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.989430 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.068904 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027473 | | 1 5 6 1 | 4 5 1 2 | 21 11 | (-) 1355 | 0.021963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6987 % Double Excitation Contribution (+/-): 0.6994 % / 1.6019 % ||T1||/||T2|| : 6.5156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 2 1 | 18 | | 0.961047 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 3 6 1 1 | 19 25 | (+) 571 | 0.030969 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.059839 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.059629 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.056849 | | 6 1 1 5 | 2 1 2 2 | 4 28 | (-) 1729 | 0.047477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3161 % Double Excitation Contribution (+/-): 0.3147 % / 38.3692 % ||T1||/||T2|| : 1.2590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.612727 | | 2 1 | 1 3 | 5 | | 0.432620 | | 5 6 | 1 1 | 17 | | 0.167909 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.613659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.156609 Printed all double excitations greater than 0.124393 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1469639870 3.9990935155 2 1.4221190035 38.6978265972 3 1.5785601056 42.9548055316 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.950073141416084 @@ 3 2 -197.674918124901694 @@ 3 3 -197.518477022840756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3383 % Double Excitation Contribution : 4.6617 % ||T1||/||T2|| : 4.5223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.973009 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.165021 | | 5 5 3 1 | 2 1 1 3 | 9 13 | 1389 | -0.044418 | | 5 5 3 1 | 4 1 1 3 | 11 13 | 1391 | -0.046844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.195283 Printed all double excitations greater than 0.043182 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.6978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2308 % Double Excitation Contribution : 7.7692 % ||T1||/||T2|| : 3.4455 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.954352 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.134639 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.122466 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.112956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.192074 Printed all double excitations greater than 0.055747 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.9548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.5259 % Double Excitation Contribution : 67.4741 % ||T1||/||T2|| : 0.6943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.140392 | | 1 3 | 2 1 | 9 | | 0.374679 | | 3 1 | 1 3 | 5 | | 0.365770 | | 5 7 | 1 1 | 18 | | -0.143038 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.810231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.114063 Printed all double excitations greater than 0.164285 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 18 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1002806838 2.7287762156 2 1.3919080573 37.8757449320 3 1.5621232339 42.5075355014 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.996756444630449 @@ 3 2 -197.705129071128141 @@ 3 3 -197.534913894508207 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8003 % Double Excitation Contribution (+/-): 0.2460 % / 0.9537 % ||T1||/||T2|| : 9.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.989430 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.068904 | | 5 5 3 1 | 2 1 1 3 | 9 13 | (-) 1389 | 0.021963 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198797 Printed all double excitations greater than 0.021906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.8757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6987 % Double Excitation Contribution (+/-): 0.6994 % / 1.6019 % ||T1||/||T2|| : 6.5156 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 2 1 | 19 | | 0.961047 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 1 2 1 2 | 8 27 | (+) 606 | 0.030969 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.059839 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.059629 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.056849 | | 3 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | 0.047477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.197685 Printed all double excitations greater than 0.030340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.5075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.3161 % Double Excitation Contribution (+/-): 0.3147 % / 38.3692 % ||T1||/||T2|| : 1.2590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.612727 | | 3 1 | 1 3 | 5 | | 0.432620 | | 5 7 | 1 1 | 18 | | 0.167909 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.613659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.156609 Printed all double excitations greater than 0.124393 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.421 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4397464689 39.1774943306 2 1.4853725009 40.4190418158 3 1.4926718012 40.6176658820 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.657290659508931 @@ 4 2 -197.611664627565091 @@ 4 3 -197.604365327217835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.1775 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1192 % Double Excitation Contribution : 98.8808 % ||T1||/||T2|| : 0.1064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | 0.074374 | | 7 6 | 1 1 | 10 | | 0.074376 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.994101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.021158 Printed all double excitations greater than 0.198878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 40.4190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7000 % Double Excitation Contribution : 5.3000 % ||T1||/||T2|| : 4.2271 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 | 6 | | -0.685180 | | 3 2 | 1 1 | 4 | | 0.685134 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.063925 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.063929 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.118882 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.118874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.194628 Printed all double excitations greater than 0.046043 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0441 % Double Excitation Contribution : 6.9559 % ||T1||/||T2|| : 3.6574 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 | 6 | | 0.682044 | | 3 2 | 1 1 | 4 | | 0.682006 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.076462 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.074459 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.074462 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.128635 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.128630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.192919 Printed all double excitations greater than 0.052748 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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. 4 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.4396453615 39.1747430582 2 1.4416445056 39.2291425372 3 1.4847895443 40.4031787606 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.657391766912951 @@ 4 2 -197.655392622782358 @@ 4 3 -197.612247584136526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 39.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1116 % Double Excitation Contribution (+/-): 0.0284 % / 94.8600 % ||T1||/||T2|| : 0.2321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 12 | | -0.154550 | | 7 6 | 1 1 | 10 | | 0.154521 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.973745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9980 Printed all single excitations greater than 0.045218 Printed all double excitations greater than 0.194821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.2291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8474 % Double Excitation Contribution (+/-): 0.4494 % / 0.7032 % ||T1||/||T2|| : 9.2605 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 | 6 | | 0.661229 | | 3 2 | 1 1 | 4 | | 0.661243 | | 6 7 | 1 1 | 12 | | 0.238479 | | 7 6 | 1 1 | 10 | | 0.238479 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.039119 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.039118 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.043904 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.043907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9976 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021472 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4032 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4897 % Double Excitation Contribution (+/-): 0.9607 % / 1.5496 % ||T1||/||T2|| : 6.2319 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 | 6 | | -0.695592 | | 3 2 | 1 1 | 4 | | 0.695551 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.054919 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.054913 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.037406 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.032771 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.032767 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.060606 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.060613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.197474 Printed all double excitations greater than 0.031688 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5642633150 15.3543858613 2 1.1676202364 31.7725628644 3 1.3860602151 37.7166170515 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.532773813378867 @@ 5 2 -197.929416892009044 @@ 5 3 -197.710976913314397 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1205 % Double Excitation Contribution : 2.8795 % ||T1||/||T2|| : 5.8077 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.957617 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.092555 | | 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.048681 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.052708 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.035255 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.035255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.197100 Printed all double excitations greater than 0.033938 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 31.7726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1723 % Double Excitation Contribution : 11.8277 % ||T1||/||T2|| : 2.7303 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 | | 0.917456 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.261066 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.107772 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.107772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.187800 Printed all double excitations greater than 0.068783 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6715 % Double Excitation Contribution : 5.3285 % ||T1||/||T2|| : 4.2151 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.687549 | | 3 7 | 1 1 | 35 | | -0.687549 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | 0.105495 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | -0.105495 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | -0.070751 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | 0.070751 | | 6 6 2 6 | 2 1 1 1 | 20 32 | 1136 | -0.048051 | | 6 7 2 7 | 2 1 1 1 | 20 34 | 1208 | 0.048051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.194599 Printed all double excitations greater than 0.046167 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2086535428 5.6777517197 2 1.0797747933 29.3821667609 3 1.2865482933 35.0087599131 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.888383585630692 @@ 5 2 -198.017262335118858 @@ 5 3 -197.810488835145662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6156 % Double Excitation Contribution (+/-): 0.0985 % / 0.2859 % ||T1||/||T2|| : 16.0984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.992637 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.014806 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.018805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.199615 Printed all double excitations greater than 0.012400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.3822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8013 % Double Excitation Contribution (+/-): 0.2146 % / 0.9841 % ||T1||/||T2|| : 9.0788 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 | | -0.980399 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.058214 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | -0.022066 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.024828 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.024828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.198798 Printed all double excitations greater than 0.021897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.0088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8426 % Double Excitation Contribution (+/-): 0.4737 % / 0.6836 % ||T1||/||T2|| : 9.2414 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.668734 | | 3 7 | 1 1 | 35 | | 0.668734 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.041876 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.041876 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.023407 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.023407 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.034788 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.034788 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.198839 Printed all double excitations greater than 0.021516 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.316 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2534459457 6.8966150040 2 1.4609683524 39.7549711552 3 1.5390380263 41.8793550482 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.843591182757251 @@ 6 2 -197.636068776046159 @@ 6 3 -197.557999102096829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9076 % Double Excitation Contribution : 6.0924 % ||T1||/||T2|| : 3.9260 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 | | 0.965965 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.198249 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.056070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.193812 Printed all double excitations greater than 0.049366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9439 % Double Excitation Contribution : 69.0561 % ||T1||/||T2|| : 0.6694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.162571 | | 1 6 | 2 1 | 19 | | 0.406684 | | 5 2 | 1 1 | 7 | | -0.146104 | | 5 2 | 2 1 | 8 | | 0.307623 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.827466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.111255 Printed all double excitations greater than 0.166200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9089 % Double Excitation Contribution : 14.0911 % ||T1||/||T2|| : 2.4691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 2 1 | 8 | | 0.912274 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | -0.231540 | | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.187595 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | -0.125207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.185374 Printed all double excitations greater than 0.075076 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2188286190 5.9546296276 2 1.4375050579 39.1165024348 3 1.4977530525 40.7559337630 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.878208509430948 @@ 6 2 -197.659532070505009 @@ 6 3 -197.599284075933667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5984 % Double Excitation Contribution (+/-): 0.2389 % / 1.1626 % ||T1||/||T2|| : 8.3875 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 | | 0.988650 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.080775 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.028062 | | 5 8 1 7 | 1 1 2 1 | 7 23 | (-) 799 | -0.024178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6785 % Double Excitation Contribution (+/-): 0.1159 % / 31.2056 % ||T1||/||T2|| : 1.4808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.317085 | | 1 6 | 2 1 | 19 | | 0.568110 | | 5 2 | 2 1 | 8 | | 0.493492 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.555454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.165745 Printed all double excitations greater than 0.111931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6113 % Double Excitation Contribution (+/-): 0.2944 % / 5.0943 % ||T1||/||T2|| : 4.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | 0.605512 | | 5 2 | 2 1 | 8 | | 0.713528 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.211348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.194537 Printed all double excitations greater than 0.046427 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.317 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2534459457 6.8966150040 2 1.4609683524 39.7549711552 3 1.5390380263 41.8793550482 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.843591182757251 @@ 7 2 -197.636068776046159 @@ 7 3 -197.557999102096829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9076 % Double Excitation Contribution : 6.0924 % ||T1||/||T2|| : 3.9260 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 | | 0.965965 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.198249 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.056070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.193812 Printed all double excitations greater than 0.049366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.7550 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9439 % Double Excitation Contribution : 69.0561 % ||T1||/||T2|| : 0.6694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.162571 | | 1 7 | 2 1 | 20 | | 0.406684 | | 5 3 | 1 1 | 8 | | -0.146104 | | 5 3 | 2 1 | 9 | | 0.307623 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.827466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9962 Printed all single excitations greater than 0.111255 Printed all double excitations greater than 0.166200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9089 % Double Excitation Contribution : 14.0911 % ||T1||/||T2|| : 2.4691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 2 1 | 9 | | 0.912274 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | -0.231540 | | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.187595 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | -0.125207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.185374 Printed all double excitations greater than 0.075076 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2188286190 5.9546296276 2 1.4375050579 39.1165024348 3 1.4977530525 40.7559337630 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.878208509430920 @@ 7 2 -197.659532070505009 @@ 7 3 -197.599284075933667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5984 % Double Excitation Contribution (+/-): 0.2389 % / 1.1626 % ||T1||/||T2|| : 8.3875 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 | | 0.988650 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.080775 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.028062 | | 2 5 6 7 | 2 4 1 1 | 34 21 | (-) 754 | -0.024178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198594 Printed all double excitations greater than 0.023677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.6785 % Double Excitation Contribution (+/-): 0.1159 % / 31.2056 % ||T1||/||T2|| : 1.4808 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.317085 | | 1 7 | 2 1 | 20 | | 0.568110 | | 5 3 | 2 1 | 9 | | 0.493492 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.555454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.165745 Printed all double excitations greater than 0.111931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.7559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6113 % Double Excitation Contribution (+/-): 0.2944 % / 5.0943 % ||T1||/||T2|| : 4.1901 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | 0.605512 | | 5 3 | 2 1 | 9 | | 0.713528 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.211348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.194537 Printed all double excitations greater than 0.046427 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.637 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3792073501 37.5301411079 2 1.3860609029 37.7166357679 3 1.5599807830 42.4492364466 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.717829778357867 @@ 8 2 -197.710976225500332 @@ 8 3 -197.537056345417540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.5301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0169 % Double Excitation Contribution : 4.9831 % ||T1||/||T2|| : 4.3667 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.688113 | | 3 6 | 1 1 | 10 | | 0.688140 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.103440 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.103436 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.068339 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.068337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.194953 Printed all double excitations greater than 0.044646 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6716 % Double Excitation Contribution : 5.3284 % ||T1||/||T2|| : 4.2152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.687527 | | 3 6 | 1 1 | 10 | | 0.687572 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.105494 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.105488 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.070754 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.070750 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.194599 Printed all double excitations greater than 0.046166 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0493 % Double Excitation Contribution : 98.9507 % ||T1||/||T2|| : 0.1030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.039270 | | 3 6 | 1 1 | 10 | | -0.039272 | | 6 3 | 1 1 | 6 | | 0.060332 | | 7 2 | 1 1 | 4 | | 0.060331 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.702956 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.702951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9993 Printed all single excitations greater than 0.020487 Printed all double excitations greater than 0.198948 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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. 10 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3427392474 36.5377935538 2 1.3794284966 37.5361588122 3 1.5594054059 42.4335796399 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.754297881060040 @@ 8 2 -197.717608631785993 @@ 8 3 -197.537631722493273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.5378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3237 % Double Excitation Contribution (+/-): 0.6758 % / 1.0005 % ||T1||/||T2|| : 7.6587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.693466 | | 3 6 | 1 1 | 10 | | 0.693426 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.047326 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.047331 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.027922 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.029016 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.027927 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.029020 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.043495 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.043501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.198317 Printed all double excitations greater than 0.025894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8324 % Double Excitation Contribution (+/-): 0.8608 % / 1.3068 % ||T1||/||T2|| : 6.7182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.698121 | | 3 6 | 1 1 | 10 | | 0.698175 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.052387 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.052389 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.033000 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.034546 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.032999 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.034546 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.048299 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.048301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9948 Printed all single excitations greater than 0.197821 Printed all double excitations greater than 0.029446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 42.4336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7060 % Double Excitation Contribution (+/-): 0.0359 % / 94.2581 % ||T1||/||T2|| : 0.2460 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 | | -0.162636 | | 7 2 | 1 1 | 4 | | -0.162662 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.686378 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.686252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.047774 Printed all double excitations greater than 0.194210 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0970371284249723 Iter. 1: Coupled cluster CCSD energy : -199.0869605060958918 Iter. 2: Coupled cluster CCSD energy : -199.0957818413944267 Iter. 3: Coupled cluster CCSD energy : -199.0983606151561105 Iter. 4: Coupled cluster CCSD energy : -199.0987176441930728 Iter. 5: Coupled cluster CCSD energy : -199.0987871373643259 Iter. 6: Coupled cluster CCSD energy : -199.0987387604337471 Iter. 7: Coupled cluster CCSD energy : -199.0987468647580840 Iter. 8: Coupled cluster CCSD energy : -199.0987428656624445 Iter. 9: Coupled cluster CCSD energy : -199.0987422483578086 Iter. 10: Coupled cluster CCSD energy : -199.0987421298783602 Iter. 11: Coupled cluster CCSD energy : -199.0987420284027394 Iter. 12: Coupled cluster CCSD energy : -199.0987420272625741 CCSD energy converged to within 0.10D-07 is -199.098742027263 Final 2-norm of the CC vector function: 9.10624314D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6767791646 Total RSTAR energy: -199.0970371284 Total CCSD energy: -199.0987420273 +--------------------------------------------+ ! 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: 2617 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 0.3887046549 10.5771917089 2 0.3942637570 10.7284625721 3 0.8135737749 22.1384685714 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.710037372354407 @@ 1 2 -198.704478270250576 @@ 1 3 -198.285168252383613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0607 % Double Excitation Contribution : 99.9393 % ||T1||/||T2|| : 0.0246 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 | 16 | | -0.008040 | | 3 3 | 1 1 | 18 | | 0.008040 | | 6 6 | 1 1 | 32 | | 0.013995 | | 6 6 | 2 1 | 33 | | 0.005837 | | 7 7 | 1 1 | 34 | | -0.013995 | | 7 7 | 2 1 | 35 | | -0.005837 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.597141 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.597141 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.362777 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.362777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.004926 Printed all double excitations greater than 0.199939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2175 % Double Excitation Contribution : 99.7825 % ||T1||/||T2|| : 0.0467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.038987 | | 6 6 | 1 1 | 32 | | 0.014056 | | 7 7 | 1 1 | 34 | | 0.014056 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.588722 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.588722 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.374462 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.374462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.009327 Printed all double excitations greater than 0.199782 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.1577 % Double Excitation Contribution : 61.8423 % ||T1||/||T2|| : 0.7855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.604355 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.692835 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.190615 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.190615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.123544 Printed all double excitations greater than 0.157280 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 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 0.8808592057 23.9693982809 2 1.3580216456 36.9536487626 3 1.4382824330 39.1376558880 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.217882821573653 @@ 1 2 -197.740720381709991 @@ 1 3 -197.660459594217087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9694 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3094 % Double Excitation Contribution (+/-): 0.1388 % / 1.5518 % ||T1||/||T2|| : 7.6256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.983890 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.084378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.198302 Printed all double excitations greater than 0.026005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.9536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1633 % Double Excitation Contribution (+/-): 0.1158 % / 0.7209 % ||T1||/||T2|| : 10.8865 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 | 16 | | 0.579637 | | 3 3 | 1 1 | 18 | | 0.579637 | | 6 6 | 1 1 | 32 | | 0.379328 | | 7 7 | 1 1 | 34 | | 0.379328 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.033051 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.033051 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.020805 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.032823 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.032823 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.020180 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.020180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.199162 Printed all double excitations greater than 0.018294 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9536 % Double Excitation Contribution (+/-): 0.1361 % / 0.9103 % ||T1||/||T2|| : 9.7244 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 | 16 | | 0.619537 | | 3 3 | 1 1 | 18 | | -0.619537 | | 6 6 | 1 1 | 32 | | 0.332870 | | 7 7 | 1 1 | 34 | | -0.332870 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.020816 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.036040 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.020816 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.036040 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.039785 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.039785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020459 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.1399509161 3.8082581485 2 0.8323960363 22.6506483585 3 1.2799434947 34.8290342014 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.958791111162071 @@ 2 2 -198.266345990967949 @@ 2 3 -197.818798532558304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5382 % Double Excitation Contribution : 8.4618 % ||T1||/||T2|| : 3.2891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.953415 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.256777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.191351 Printed all double excitations greater than 0.058178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4244 % Double Excitation Contribution : 92.5756 % ||T1||/||T2|| : 0.2832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.087602 | | 5 6 | 1 1 | 17 | | -0.250116 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.924437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.054496 Printed all double excitations greater than 0.192432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1564 % Double Excitation Contribution : 98.8436 % ||T1||/||T2|| : 0.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.072120 | | 5 6 | 1 1 | 17 | | -0.048671 | | 5 6 | 2 1 | 18 | | -0.030596 | | 5 6 | 3 1 | 19 | | -0.045872 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.808152 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.538317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.021508 Printed all double excitations greater than 0.198840 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.0973277034 2.6484215328 2 0.7701527288 20.9569218047 3 1.2161859619 33.0941034803 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.001414323814515 @@ 2 2 -198.328589298428454 @@ 2 3 -197.882556065351935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2808 % Double Excitation Contribution (+/-): 0.1378 % / 1.5814 % ||T1||/||T2|| : 7.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.986630 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.102675 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.028605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3100 % Double Excitation Contribution (+/-): 1.5545 % / 82.1355 % ||T1||/||T2|| : 0.4415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.171499 | | 5 6 | 1 1 | 17 | | 0.349501 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.877331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.080771 Printed all double excitations greater than 0.182964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0222 % Double Excitation Contribution (+/-): 0.5919 % / 96.3859 % ||T1||/||T2|| : 0.1765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.101163 | | 5 6 | 1 1 | 17 | | 0.085968 | | 5 6 | 2 1 | 18 | | 0.042008 | | 5 6 | 3 1 | 19 | | 0.089209 | | 5 6 | 5 1 | 21 | | -0.040322 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.882943 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.386521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.034769 Printed all double excitations greater than 0.196955 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.1399509161 3.8082581485 2 0.8323960363 22.6506483585 3 1.2799434947 34.8290342014 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.958791111162071 @@ 3 2 -198.266345990967949 @@ 3 3 -197.818798532558304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5382 % Double Excitation Contribution : 8.4618 % ||T1||/||T2|| : 3.2891 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.953415 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.256777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.191351 Printed all double excitations greater than 0.058178 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.6506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.4244 % Double Excitation Contribution : 92.5756 % ||T1||/||T2|| : 0.2832 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.087602 | | 5 7 | 1 1 | 18 | | -0.250116 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.924437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.054496 Printed all double excitations greater than 0.192432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.8290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1564 % Double Excitation Contribution : 98.8436 % ||T1||/||T2|| : 0.1082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.072120 | | 5 7 | 1 1 | 18 | | -0.048671 | | 5 7 | 2 1 | 19 | | -0.030596 | | 5 7 | 3 1 | 20 | | -0.045872 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.808152 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.538317 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.021508 Printed all double excitations greater than 0.198840 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.0973277034 2.6484215328 2 0.7701527288 20.9569218047 3 1.2161859619 33.0941034803 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.001414323814487 @@ 3 2 -198.328589298428483 @@ 3 3 -197.882556065351935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2808 % Double Excitation Contribution (+/-): 0.1378 % / 1.5814 % ||T1||/||T2|| : 7.5609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.986630 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.102675 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.028605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026224 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.9569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.3100 % Double Excitation Contribution (+/-): 1.5545 % / 82.1355 % ||T1||/||T2|| : 0.4415 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.171499 | | 5 7 | 1 1 | 18 | | 0.349501 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.877331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.080771 Printed all double excitations greater than 0.182964 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.0941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.0222 % Double Excitation Contribution (+/-): 0.5919 % / 96.3859 % ||T1||/||T2|| : 0.1765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.101163 | | 5 7 | 1 1 | 18 | | 0.085968 | | 5 7 | 2 1 | 19 | | 0.042008 | | 5 7 | 3 1 | 20 | | 0.089209 | | 5 7 | 5 1 | 22 | | -0.040322 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.882943 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.386521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.034769 Printed all double excitations greater than 0.196955 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 0.3887043334 10.5771829609 2 0.9086111468 24.7245670133 3 1.4941465226 40.6577950914 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.710037693837592 @@ 4 2 -198.190130880454205 @@ 4 3 -197.604595504702502 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0307 % Double Excitation Contribution : 99.9693 % ||T1||/||T2|| : 0.0175 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 | 6 | | -0.005716 | | 3 2 | 1 1 | 4 | | -0.005716 | | 6 7 | 1 1 | 12 | | 0.009950 | | 6 7 | 2 1 | 13 | | 0.004149 | | 7 6 | 1 1 | 10 | | 0.009950 | | 7 6 | 2 1 | 11 | | 0.004149 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.849105 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.515850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.003502 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.7246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1473 % Double Excitation Contribution : 99.8527 % ||T1||/||T2|| : 0.0384 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 | 6 | | 0.022075 | | 3 2 | 1 1 | 4 | | 0.022075 | | 6 7 | 1 1 | 12 | | 0.014498 | | 7 6 | 1 1 | 10 | | 0.014498 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.499607 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.835177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.007675 Printed all double excitations greater than 0.199853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2056 % Double Excitation Contribution : 3.7944 % ||T1||/||T2|| : 5.0354 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 | 6 | | -0.648784 | | 3 2 | 1 1 | 4 | | 0.648784 | | 6 7 | 1 1 | 12 | | -0.245154 | | 7 6 | 1 1 | 10 | | 0.245154 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.048171 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.048171 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.099555 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.099555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.196169 Printed all double excitations greater than 0.038958 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 0.3792100047 10.3188291347 2 0.8265392670 22.4912775601 3 1.4382824330 39.1376558878 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.719532022542921 @@ 4 2 -198.272202760221433 @@ 4 3 -197.660459594227717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1209 % Double Excitation Contribution (+/-): 0.0402 % / 99.8389 % ||T1||/||T2|| : 0.0348 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 | 6 | | 0.009622 | | 3 2 | 1 1 | 4 | | -0.009622 | | 6 7 | 1 1 | 12 | | -0.020576 | | 6 7 | 2 1 | 13 | | -0.008602 | | 7 6 | 1 1 | 10 | | 0.020576 | | 7 6 | 2 1 | 11 | | 0.008602 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.872094 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.473613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.006954 Printed all double excitations greater than 0.199879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5056 % Double Excitation Contribution (+/-): 0.0671 % / 99.4273 % ||T1||/||T2|| : 0.0713 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 | 6 | | -0.041511 | | 3 2 | 1 1 | 4 | | 0.041511 | | 6 7 | 1 1 | 12 | | -0.025582 | | 7 6 | 1 1 | 10 | | 0.025582 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.456068 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.857887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.014222 Printed all double excitations greater than 0.199494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9536 % Double Excitation Contribution (+/-): 0.1361 % / 0.9103 % ||T1||/||T2|| : 9.7244 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 | 6 | | 0.619537 | | 3 2 | 1 1 | 4 | | 0.619537 | | 6 7 | 1 1 | 12 | | 0.332870 | | 7 6 | 1 1 | 10 | | 0.332870 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.020816 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.036040 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.020816 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.036040 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.039785 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.039785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9979 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020459 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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 0.5635281660 15.3343814368 2 0.8774561501 23.8767964278 3 0.9083590554 24.7177072584 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.535213861311945 @@ 5 2 -198.221285877162160 @@ 5 3 -198.190382971812767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4625 % Double Excitation Contribution : 5.5375 % ||T1||/||T2|| : 4.1302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.941848 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.138670 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.077729 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.081443 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.081443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.194384 Printed all double excitations greater than 0.047064 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1551 % Double Excitation Contribution : 99.8449 % ||T1||/||T2|| : 0.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.022789 | | 3 7 | 1 1 | 35 | | 0.022789 | | 6 2 | 1 1 | 19 | | -0.014752 | | 7 3 | 1 1 | 21 | | 0.014752 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.687407 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.687407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.007877 Printed all double excitations greater than 0.199845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.7177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.6818 % Double Excitation Contribution : 92.3182 % ||T1||/||T2|| : 0.2885 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 | | -0.267991 | | 5 1 | 1 3 | 13 | | -0.055782 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.648178 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.648178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.055432 Printed all double excitations greater than 0.192165 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 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 0.1994567362 5.4274938822 2 0.4189641870 11.4005954619 3 1.0636361075 28.9430107807 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.899285291056202 @@ 5 2 -198.679777840291933 @@ 5 3 -198.035105919764135 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4275 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5728 % Double Excitation Contribution (+/-): 0.0906 % / 0.3366 % ||T1||/||T2|| : 15.2661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.992218 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.013176 | | 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.199572 Printed all double excitations greater than 0.013073 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3319 % Double Excitation Contribution (+/-): 0.0390 % / 99.6291 % ||T1||/||T2|| : 0.0577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.019330 | | 3 7 | 1 1 | 35 | | 0.019330 | | 5 1 | 1 2 | 7 | | 0.021079 | | 5 1 | 1 3 | 13 | | 0.039261 | | 6 2 | 1 1 | 19 | | -0.013956 | | 7 3 | 1 1 | 21 | | -0.013956 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.702018 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.702018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.011522 Printed all double excitations greater than 0.199668 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3460 % Double Excitation Contribution (+/-): 0.1143 % / 2.5398 % ||T1||/||T2|| : 6.0563 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 | | -0.973740 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.129324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.197328 Printed all double excitations greater than 0.032582 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.2283854516 6.2146842718 2 0.7462129024 20.3054859884 3 1.2690509063 34.5326317934 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.870356575650135 @@ 6 2 -198.352529124906738 @@ 6 3 -197.829691120961400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6394 % Double Excitation Contribution : 15.3606 % ||T1||/||T2|| : 2.3474 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 | | 0.917067 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.364702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.183999 Printed all double excitations greater than 0.078385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0256 % Double Excitation Contribution : 84.9744 % ||T1||/||T2|| : 0.4205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.092655 | | 5 2 | 1 1 | 7 | | -0.371330 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.891748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.077526 Printed all double excitations greater than 0.184363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3900 % Double Excitation Contribution : 98.6100 % ||T1||/||T2|| : 0.1187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.096769 | | 5 2 | 1 1 | 7 | | -0.046003 | | 5 2 | 3 1 | 9 | | -0.033094 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.677939 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.709516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.023580 Printed all double excitations greater than 0.198605 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.2078044769 5.6546474612 2 0.6661638124 18.1272394447 3 1.2915735327 35.1455036342 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.890937550371518 @@ 6 2 -198.432578214909853 @@ 6 3 -197.807168494545778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1038 % Double Excitation Contribution (+/-): 0.1138 % / 2.7824 % ||T1||/||T2|| : 5.7903 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 | | 0.981124 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.151087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0890 % Double Excitation Contribution (+/-): 1.1581 % / 68.7529 % ||T1||/||T2|| : 0.6560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.176606 | | 5 2 | 1 1 | 7 | | -0.510158 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.803759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.109707 Printed all double excitations greater than 0.167226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2769 % Double Excitation Contribution (+/-): 0.6530 % / 94.0702 % ||T1||/||T2|| : 0.2360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.055615 | | 1 6 | 2 1 | 19 | | 0.193052 | | 5 2 | 2 1 | 8 | | -0.053441 | | 5 2 | 3 1 | 9 | | -0.066065 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.631375 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.718693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.045943 Printed all double excitations greater than 0.194652 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 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 0.2283854516 6.2146842718 2 0.7462129024 20.3054859884 3 1.2690509063 34.5326317934 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.870356575650135 @@ 7 2 -198.352529124906738 @@ 7 3 -197.829691120961400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.2147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6394 % Double Excitation Contribution : 15.3606 % ||T1||/||T2|| : 2.3474 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 | | 0.917067 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.364702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.183999 Printed all double excitations greater than 0.078385 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.0256 % Double Excitation Contribution : 84.9744 % ||T1||/||T2|| : 0.4205 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.092655 | | 5 3 | 1 1 | 8 | | -0.371330 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.891748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.077526 Printed all double excitations greater than 0.184363 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3900 % Double Excitation Contribution : 98.6100 % ||T1||/||T2|| : 0.1187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.096769 | | 5 3 | 1 1 | 8 | | -0.046003 | | 5 3 | 3 1 | 10 | | -0.033094 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.677939 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.709516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.023580 Printed all double excitations greater than 0.198605 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 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 0.2078044769 5.6546474612 2 0.6661638124 18.1272394447 3 1.2915735327 35.1455036342 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.890937550371518 @@ 7 2 -198.432578214909853 @@ 7 3 -197.807168494545778 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1038 % Double Excitation Contribution (+/-): 0.1138 % / 2.7824 % ||T1||/||T2|| : 5.7903 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 | | 0.981124 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.151087 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197083 Printed all double excitations greater than 0.034036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.0890 % Double Excitation Contribution (+/-): 1.1581 % / 68.7529 % ||T1||/||T2|| : 0.6560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.176606 | | 5 3 | 1 1 | 8 | | -0.510158 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.803759 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9682 Printed all single excitations greater than 0.109707 Printed all double excitations greater than 0.167226 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.1455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.2769 % Double Excitation Contribution (+/-): 0.6530 % / 94.0702 % ||T1||/||T2|| : 0.2360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.055615 | | 1 7 | 2 1 | 20 | | 0.193052 | | 5 3 | 2 1 | 9 | | -0.053441 | | 5 3 | 3 1 | 10 | | -0.066065 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.631375 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.718693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.045943 Printed all double excitations greater than 0.194652 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 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 0.4145968522 11.2817542377 2 0.8774561763 23.8767971395 3 1.3961080414 37.9900323137 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.684145175053544 @@ 8 2 -198.221285851006911 @@ 8 3 -197.702633985843278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0332 % Double Excitation Contribution : 99.9668 % ||T1||/||T2|| : 0.0182 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.009695 | | 3 6 | 1 1 | 10 | | -0.009695 | | 6 3 | 1 1 | 6 | | -0.007090 | | 7 2 | 1 1 | 4 | | 0.007090 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703279 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9947 Printed all single excitations greater than 0.003645 Printed all double excitations greater than 0.199967 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.8768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1552 % Double Excitation Contribution : 99.8448 % ||T1||/||T2|| : 0.0394 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.022790 | | 3 6 | 1 1 | 10 | | 0.022790 | | 6 3 | 1 1 | 6 | | 0.014757 | | 7 2 | 1 1 | 4 | | 0.014757 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.687406 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.687406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.007878 Printed all double excitations greater than 0.199845 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2560 % Double Excitation Contribution : 3.7440 % ||T1||/||T2|| : 5.0704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.685344 | | 3 6 | 1 1 | 10 | | 0.685344 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.091244 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.091244 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.042917 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.042917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.196220 Printed all double excitations greater than 0.038699 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 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 0.4171078714 11.3500825467 2 0.7886530184 21.4603402913 3 1.3530341928 36.8179332708 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.681634155823303 @@ 8 2 -198.310089008887587 @@ 8 3 -197.745707834412912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1317 % Double Excitation Contribution (+/-): 0.0390 % / 99.8293 % ||T1||/||T2|| : 0.0363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.019249 | | 3 6 | 1 1 | 10 | | 0.019249 | | 6 3 | 1 1 | 6 | | -0.014076 | | 7 2 | 1 1 | 4 | | -0.014076 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702801 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.007258 Printed all double excitations greater than 0.199868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.4603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5164 % Double Excitation Contribution (+/-): 0.0687 % / 99.4149 % ||T1||/||T2|| : 0.0720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.040936 | | 3 6 | 1 1 | 10 | | -0.040936 | | 6 3 | 1 1 | 6 | | 0.027496 | | 7 2 | 1 1 | 4 | | -0.027496 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.685906 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.685906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.014372 Printed all double excitations greater than 0.199483 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8179 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8563 % Double Excitation Contribution (+/-): 0.2848 % / 0.8589 % ||T1||/||T2|| : 9.2972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.683549 | | 3 6 | 1 1 | 10 | | 0.683549 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.042440 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.042440 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.028668 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.028668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.198853 Printed all double excitations greater than 0.021388 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 35 Number of t2 amplitudes : 2582 Total number of amplitudes in ccsd : 2617 Iter. 1: Coupled cluster RSTAR energy : -199.0987420272625741 Iter. 1: Coupled cluster CC3 energy : -199.1090235332826524 Iter. 2: Coupled cluster CC3 energy : -199.1083762815903526 Iter. 3: Coupled cluster CC3 energy : -199.1095328543329970 Iter. 4: Coupled cluster CC3 energy : -199.1096465044928436 Iter. 5: Coupled cluster CC3 energy : -199.1096050292065058 Iter. 6: Coupled cluster CC3 energy : -199.1096248491711833 Iter. 7: Coupled cluster CC3 energy : -199.1096209328927671 Iter. 8: Coupled cluster CC3 energy : -199.1096218729021814 Iter. 9: Coupled cluster CC3 energy : -199.1096215746790676 Iter. 10: Coupled cluster CC3 energy : -199.1096214093053618 Iter. 11: Coupled cluster CC3 energy : -199.1096214146561181 CC3 energy converged to within 0.10D-07 is -199.109621414656 Final 2-norm of the CC vector function: 8.81302620D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6767791646 Total RSTAR energy: -199.0987420273 Total CC3 energy: -199.1096214147 +--------------------------------------------+ ! 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: 2617 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= 0.813574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2757581743 7.5037616302 2 0.2851961674 7.7605824852 3 0.7092940517 19.3008729590 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.833863240346886 @@ 1 2 -198.824425247295835 @@ 1 3 -198.400327362941567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0471 % Double Excitation Contribution : 99.9529 % ||T1||/||T2|| : 0.0217 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 | 16 | | -0.006601 | | 3 3 | 1 1 | 18 | | 0.006601 | | 6 6 | 1 1 | 32 | | 0.012278 | | 6 6 | 2 1 | 33 | | 0.005852 | | 7 7 | 1 1 | 34 | | -0.012278 | | 7 7 | 2 1 | 35 | | -0.005852 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.616167 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.616167 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.329882 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.329882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.004338 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1677 % Double Excitation Contribution : 99.8323 % ||T1||/||T2|| : 0.0410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.034049 | | 6 6 | 1 1 | 32 | | 0.012358 | | 7 7 | 1 1 | 34 | | 0.012358 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.600481 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.600481 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.355389 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.355389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.008189 Printed all double excitations greater than 0.199832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.3419 % Double Excitation Contribution : 81.6581 % ||T1||/||T2|| : 0.4739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.415205 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.199246 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.199246 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.626242 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.383867 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.383867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.085655 Printed all double excitations greater than 0.180730 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= 0.709294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278132 7.568365 2 0.287420 7.821106 3 0.712601 19.390865 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= 0.712601 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.278060 7.566389 2 0.287351 7.819228 3 0.712504 19.388209 Converged root to diff. 0.000098 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.397117815777193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0473 % Double Excitation Contribution : 99.9527 % ||T1||/||T2|| : 0.0218 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 | 16 | | -0.006639 | | 3 3 | 1 1 | 18 | | 0.006639 | | 6 6 | 1 1 | 32 | | 0.012318 | | 6 6 | 2 1 | 33 | | 0.005845 | | 7 7 | 1 1 | 34 | | -0.012318 | | 7 7 | 2 1 | 35 | | -0.005845 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.615356 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.615356 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.331367 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.331367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.004352 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.8192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1678 % Double Excitation Contribution : 99.8322 % ||T1||/||T2|| : 0.0410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.034032 | | 6 6 | 1 1 | 32 | | 0.012396 | | 7 7 | 1 1 | 34 | | 0.012396 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.599946 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.599946 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.356297 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.356297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.008193 Printed all double excitations greater than 0.199832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.8328 % Double Excitation Contribution : 81.1672 % ||T1||/||T2|| : 0.4817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.420749 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.195635 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.195635 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.633146 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.376757 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.376757 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.086794 Printed all double excitations greater than 0.180186 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= 0.287351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286730 7.802312 2 0.295524 8.041626 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= 0.295524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286576 7.798124 2 0.295379 8.037667 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= 0.295379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286578 7.798197 2 0.295381 8.037737 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.814240015290039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0484 % Double Excitation Contribution : 99.9516 % ||T1||/||T2|| : 0.0220 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 | 16 | | -0.006777 | | 3 3 | 1 1 | 18 | | 0.006777 | | 6 6 | 1 1 | 32 | | 0.012461 | | 6 6 | 2 1 | 33 | | 0.005824 | | 7 7 | 1 1 | 34 | | -0.012461 | | 7 7 | 2 1 | 35 | | -0.005824 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.612682 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.612682 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.336206 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.336206 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.004401 Printed all double excitations greater than 0.199952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1688 % Double Excitation Contribution : 99.8312 % ||T1||/||T2|| : 0.0411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.034028 | | 6 6 | 1 1 | 32 | | 0.012521 | | 7 7 | 1 1 | 34 | | 0.012521 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.598138 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.598138 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.359344 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | -0.359344 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.008216 Printed all double excitations greater than 0.199831 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286578 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286744 7.802701 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286741 7.802617 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.822880492191246 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0484 % Double Excitation Contribution : 99.9516 % ||T1||/||T2|| : 0.0220 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 | 16 | | -0.006776 | | 3 3 | 1 1 | 18 | | 0.006776 | | 6 6 | 1 1 | 32 | | 0.012461 | | 6 6 | 2 1 | 33 | | 0.005824 | | 7 7 | 1 1 | 34 | | -0.012461 | | 7 7 | 2 1 | 35 | | -0.005824 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.612667 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.612667 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.336229 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.336229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.004401 Printed all double excitations greater than 0.199952 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5199 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.438282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8794293777 23.9304906818 2 1.3522437050 36.7964230031 3 1.4313275128 38.9484028801 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.230192036967026 @@ 1 2 -197.757377709625331 @@ 1 3 -197.678293901890726 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9358 % Double Excitation Contribution (+/-): 0.1415 % / 1.9227 % ||T1||/||T2|| : 6.8879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982043 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.099474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5715 % Double Excitation Contribution (+/-): 0.1558 % / 1.2727 % ||T1||/||T2|| : 8.3070 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 | 16 | | 0.578802 | | 3 3 | 1 1 | 18 | | 0.578802 | | 6 6 | 1 1 | 32 | | 0.377855 | | 7 7 | 1 1 | 34 | | 0.377855 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.047830 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.047830 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.039484 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.040623 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.040623 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.026920 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.026920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2871 % Double Excitation Contribution (+/-): 0.2091 % / 1.5038 % ||T1||/||T2|| : 7.5750 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 | 16 | | 0.618653 | | 3 3 | 1 1 | 18 | | -0.618653 | | 6 6 | 1 1 | 32 | | 0.329491 | | 7 7 | 1 1 | 34 | | -0.329491 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.027218 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.052017 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.027218 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.052017 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.052111 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.052111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026175 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.431328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879432 23.930569 2 1.352248 36.796540 3 1.431338 38.948682 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.678283645854293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9358 % Double Excitation Contribution (+/-): 0.1415 % / 1.9227 % ||T1||/||T2|| : 6.8880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982043 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.099473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197925 Printed all double excitations greater than 0.028735 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.7965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5715 % Double Excitation Contribution (+/-): 0.1558 % / 1.2727 % ||T1||/||T2|| : 8.3070 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 | 16 | | 0.578802 | | 3 3 | 1 1 | 18 | | 0.578802 | | 6 6 | 1 1 | 32 | | 0.377855 | | 7 7 | 1 1 | 34 | | 0.377855 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.047830 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.047830 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.039484 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.040623 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.040623 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.026920 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.026920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198566 Printed all double excitations greater than 0.023904 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.2089 % / 1.5033 % ||T1||/||T2|| : 7.5765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.618666 | | 3 3 | 1 1 | 18 | | -0.618666 | | 6 6 | 1 1 | 32 | | 0.329471 | | 7 7 | 1 1 | 34 | | -0.329471 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.027204 | | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.052013 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.027204 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.052013 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.052098 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.052098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.352248 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879593 23.934948 2 1.352390 36.800397 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.352390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879593 23.934947 2 1.352390 36.800395 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -197.757231742012266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9431 % Double Excitation Contribution (+/-): 0.1413 % / 1.9155 % ||T1||/||T2|| : 6.9005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982078 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.099221 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197932 Printed all double excitations greater than 0.028684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.8004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5882 % Double Excitation Contribution (+/-): 0.1541 % / 1.2577 % ||T1||/||T2|| : 8.3567 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 | 16 | | 0.578845 | | 3 3 | 1 1 | 18 | | 0.578845 | | 6 6 | 1 1 | 32 | | 0.377878 | | 7 7 | 1 1 | 34 | | 0.377878 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.047536 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.047536 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.038969 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.040399 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.040399 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.026799 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.026799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198583 Printed all double excitations greater than 0.023763 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.879593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.880418 23.957396 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.880418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.880418 23.957388 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.229203588195446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9809 % Double Excitation Contribution (+/-): 0.1409 % / 1.8782 % ||T1||/||T2|| : 6.9661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.982256 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.097834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197971 Printed all double excitations greater than 0.028419 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.279943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1343065361 3.6546667553 2 0.7081396109 19.2694590271 3 1.1526982617 31.3665152768 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.975314878570288 @@ 2 2 -198.401481803732906 @@ 2 3 -197.956923152973815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2419 % Double Excitation Contribution : 11.7581 % ||T1||/||T2|| : 2.7395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.936040 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.312654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.187874 Printed all double excitations greater than 0.068580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7832 % Double Excitation Contribution : 91.2168 % ||T1||/||T2|| : 0.3103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.078077 | | 5 6 | 1 1 | 17 | | -0.282431 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.923154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.059273 Printed all double excitations greater than 0.191015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8468 % Double Excitation Contribution : 99.1532 % ||T1||/||T2|| : 0.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.057451 | | 5 6 | 1 1 | 17 | | -0.048694 | | 5 6 | 2 1 | 18 | | -0.025834 | | 5 6 | 3 1 | 19 | | -0.038411 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.829122 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.512567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.018405 Printed all double excitations greater than 0.199151 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.152698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134636 3.663625 2 0.712186 19.379555 3 1.155947 31.454914 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.155947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134628 3.663417 2 0.712086 19.376845 3 1.155865 31.452699 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -197.953755945093462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3589 % Double Excitation Contribution : 11.6411 % ||T1||/||T2|| : 2.7550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.936665 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.310858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.187999 Printed all double excitations greater than 0.068238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7687 % Double Excitation Contribution : 91.2313 % ||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 | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.078356 | | 5 6 | 1 1 | 17 | | -0.281979 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.922837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.059224 Printed all double excitations greater than 0.191030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8539 % Double Excitation Contribution : 99.1461 % ||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 | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.057884 | | 5 6 | 1 1 | 17 | | -0.048993 | | 5 6 | 2 1 | 18 | | -0.025397 | | 5 6 | 3 1 | 19 | | -0.038538 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.828135 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.513770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.018482 Printed all double excitations greater than 0.199144 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= 0.712086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135686 3.692195 2 0.724136 19.704740 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= 0.724136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135658 3.691437 2 0.723846 19.696864 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= 0.723846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135658 3.691453 2 0.723854 19.697060 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.385767765586223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7008 % Double Excitation Contribution : 11.2992 % ||T1||/||T2|| : 2.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.938488 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.305545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.188362 Printed all double excitations greater than 0.067229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7085 % Double Excitation Contribution : 91.2915 % ||T1||/||T2|| : 0.3089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.079219 | | 5 6 | 1 1 | 17 | | -0.280317 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.922064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.059020 Printed all double excitations greater than 0.191093 Vector nr. 7 of symmetry 2 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 0.136864 3.724258 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136862 3.724200 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -198.972759572522250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0522 % Double Excitation Contribution : 10.9478 % ||T1||/||T2|| : 2.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.940358 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.299992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.188735 Printed all double excitations greater than 0.066175 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.216186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0954779086 2.5980860533 2 0.6430298787 17.4977330889 3 1.0801136524 29.3913875850 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.014143506098378 @@ 2 2 -198.466591535914063 @@ 2 3 -198.029507762288119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6874 % Double Excitation Contribution (+/-): 0.1376 % / 2.1750 % ||T1||/||T2|| : 6.4993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.983606 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.126558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8326 % Double Excitation Contribution (+/-): 1.4309 % / 80.7365 % ||T1||/||T2|| : 0.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.148874 | | 5 6 | 1 1 | 17 | | 0.388587 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.877083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.084457 Printed all double excitations greater than 0.181292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2926 % Double Excitation Contribution (+/-): 0.4980 % / 97.2094 % ||T1||/||T2|| : 0.1532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.071149 | | 5 6 | 1 1 | 17 | | 0.085792 | | 5 6 | 2 1 | 18 | | 0.049133 | | 5 6 | 3 1 | 19 | | 0.075730 | | 5 6 | 5 1 | 21 | | -0.036846 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.920842 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.308269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.030283 Printed all double excitations greater than 0.197694 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095723 2.604743 2 0.647405 17.616778 3 1.084150 29.501213 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.084150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095716 2.604574 2 0.647279 17.613353 3 1.084032 29.498023 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.084032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095716 2.604576 2 0.647282 17.613448 3 1.084036 29.498113 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.025585681431096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7104 % Double Excitation Contribution (+/-): 0.1375 % / 2.1521 % ||T1||/||T2|| : 6.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.983726 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.125727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8646 % Double Excitation Contribution (+/-): 1.4372 % / 80.6983 % ||T1||/||T2|| : 0.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.149621 | | 5 6 | 1 1 | 17 | | 0.388440 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.876462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.084533 Printed all double excitations greater than 0.181257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3105 % Double Excitation Contribution (+/-): 0.5026 % / 97.1868 % ||T1||/||T2|| : 0.1538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.072332 | | 5 6 | 1 1 | 17 | | 0.086282 | | 5 6 | 2 1 | 18 | | 0.047909 | | 5 6 | 3 1 | 19 | | 0.075997 | | 5 6 | 5 1 | 21 | | -0.036905 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | 0.919173 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | -0.312245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.030401 Printed all double excitations greater than 0.197676 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= 0.647282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096447 2.624448 2 0.659303 17.940550 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= 0.659303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096431 2.624011 2 0.659007 17.932498 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= 0.659007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096431 2.624016 2 0.659014 17.932690 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.450607174444514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7726 % Double Excitation Contribution (+/-): 0.1373 % / 2.0901 % ||T1||/||T2|| : 6.6253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.984047 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.123464 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9069 % Double Excitation Contribution (+/-): 1.4537 % / 80.6395 % ||T1||/||T2|| : 0.4670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | -0.151716 | | 5 6 | 1 1 | 17 | | 0.387423 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.875066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.084633 Printed all double excitations greater than 0.181211 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097256 2.646465 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097256 2.646464 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.012365658953513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8347 % Double Excitation Contribution (+/-): 0.1370 % / 2.0282 % ||T1||/||T2|| : 6.7219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 17 | | 0.984371 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.121159 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.029694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029430 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.279943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1343065361 3.6546667553 2 0.7081396109 19.2694590271 3 1.1526982617 31.3665152768 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.975314878570259 @@ 3 2 -198.401481803732878 @@ 3 3 -197.956923152973815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2419 % Double Excitation Contribution : 11.7581 % ||T1||/||T2|| : 2.7395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.936040 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.312654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.187874 Printed all double excitations greater than 0.068580 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7832 % Double Excitation Contribution : 91.2168 % ||T1||/||T2|| : 0.3103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.078077 | | 5 7 | 1 1 | 18 | | -0.282431 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.923154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.059273 Printed all double excitations greater than 0.191015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8468 % Double Excitation Contribution : 99.1532 % ||T1||/||T2|| : 0.0924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.057451 | | 5 7 | 1 1 | 18 | | -0.048694 | | 5 7 | 2 1 | 19 | | -0.025834 | | 5 7 | 3 1 | 20 | | -0.038411 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.829122 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.512567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.018405 Printed all double excitations greater than 0.199151 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.152698 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134636 3.663625 2 0.712186 19.379555 3 1.155947 31.454914 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.155947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134628 3.663417 2 0.712086 19.376845 3 1.155865 31.452699 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -197.953755945093462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3589 % Double Excitation Contribution : 11.6411 % ||T1||/||T2|| : 2.7550 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.936665 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.310858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.187999 Printed all double excitations greater than 0.068238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7687 % Double Excitation Contribution : 91.2313 % ||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 | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.078356 | | 5 7 | 1 1 | 18 | | -0.281979 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.922837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.059224 Printed all double excitations greater than 0.191030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.4527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8539 % Double Excitation Contribution : 99.1461 % ||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 | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.057884 | | 5 7 | 1 1 | 18 | | -0.048993 | | 5 7 | 2 1 | 19 | | -0.025397 | | 5 7 | 3 1 | 20 | | -0.038538 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.828135 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.513770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.018482 Printed all double excitations greater than 0.199144 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= 0.712086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135686 3.692195 2 0.724136 19.704740 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= 0.724136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135658 3.691437 2 0.723846 19.696864 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= 0.723846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.135658 3.691453 2 0.723854 19.697060 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.385767765586223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7008 % Double Excitation Contribution : 11.2992 % ||T1||/||T2|| : 2.8018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.938488 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.305545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.188362 Printed all double excitations greater than 0.067229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7085 % Double Excitation Contribution : 91.2915 % ||T1||/||T2|| : 0.3089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.079219 | | 5 7 | 1 1 | 18 | | -0.280317 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.922064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.059020 Printed all double excitations greater than 0.191093 Vector nr. 13 of symmetry 3 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 0.136864 3.724258 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136862 3.724200 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -198.972759572522250 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0522 % Double Excitation Contribution : 10.9478 % ||T1||/||T2|| : 2.8521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.940358 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.299992 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.188735 Printed all double excitations greater than 0.066175 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.216186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0954779086 2.5980860533 2 0.6430298787 17.4977330889 3 1.0801136524 29.3913875850 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.014143506098350 @@ 3 2 -198.466591535914063 @@ 3 3 -198.029507762288119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6874 % Double Excitation Contribution (+/-): 0.1376 % / 2.1750 % ||T1||/||T2|| : 6.4993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.983606 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.126558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197674 Printed all double excitations greater than 0.030415 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.4977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8326 % Double Excitation Contribution (+/-): 1.4309 % / 80.7365 % ||T1||/||T2|| : 0.4659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.148874 | | 5 7 | 1 1 | 18 | | 0.388587 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.877083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.084457 Printed all double excitations greater than 0.181292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2926 % Double Excitation Contribution (+/-): 0.4980 % / 97.2094 % ||T1||/||T2|| : 0.1532 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.071149 | | 5 7 | 1 1 | 18 | | 0.085792 | | 5 7 | 2 1 | 19 | | 0.049133 | | 5 7 | 3 1 | 20 | | 0.075730 | | 5 7 | 5 1 | 22 | | -0.036846 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.920842 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.308269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.030283 Printed all double excitations greater than 0.197694 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.080114 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095723 2.604743 2 0.647405 17.616778 3 1.084150 29.501213 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.084150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095716 2.604574 2 0.647279 17.613353 3 1.084032 29.498023 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.084032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095716 2.604576 2 0.647282 17.613448 3 1.084036 29.498113 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.025585681431096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7104 % Double Excitation Contribution (+/-): 0.1375 % / 2.1521 % ||T1||/||T2|| : 6.5327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.983726 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.125727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197697 Printed all double excitations greater than 0.030263 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.8646 % Double Excitation Contribution (+/-): 1.4372 % / 80.6983 % ||T1||/||T2|| : 0.4664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.149621 | | 5 7 | 1 1 | 18 | | 0.388440 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.876462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.084533 Printed all double excitations greater than 0.181257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3105 % Double Excitation Contribution (+/-): 0.5026 % / 97.1868 % ||T1||/||T2|| : 0.1538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.072332 | | 5 7 | 1 1 | 18 | | 0.086282 | | 5 7 | 2 1 | 19 | | 0.047909 | | 5 7 | 3 1 | 20 | | 0.075997 | | 5 7 | 5 1 | 22 | | -0.036905 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | 0.919173 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | -0.312245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.030401 Printed all double excitations greater than 0.197676 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= 0.647282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096447 2.624448 2 0.659303 17.940550 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= 0.659303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096431 2.624011 2 0.659007 17.932498 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= 0.659007 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096431 2.624016 2 0.659014 17.932690 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.450607174444514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7726 % Double Excitation Contribution (+/-): 0.1373 % / 2.0901 % ||T1||/||T2|| : 6.6253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.984047 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.123464 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029849 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 17.9069 % Double Excitation Contribution (+/-): 1.4537 % / 80.6395 % ||T1||/||T2|| : 0.4670 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | -0.151716 | | 5 7 | 1 1 | 18 | | 0.387423 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.875066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.084633 Printed all double excitations greater than 0.181211 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097256 2.646465 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097256 2.646464 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.012365658953513 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8347 % Double Excitation Contribution (+/-): 0.1370 % / 2.0282 % ||T1||/||T2|| : 6.7219 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 18 | | 0.984371 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.121159 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.029694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029430 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.494147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2568391930 6.9889499602 2 0.6653858475 18.1060699437 3 1.4877492844 40.4837173854 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.852782221682872 @@ 4 2 -198.444235567172711 @@ 4 3 -197.621872130272919 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0225 % Double Excitation Contribution : 99.9775 % ||T1||/||T2|| : 0.0150 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 | 6 | | -0.004457 | | 3 2 | 1 1 | 4 | | -0.004457 | | 6 7 | 1 1 | 12 | | 0.008482 | | 6 7 | 2 1 | 13 | | 0.004208 | | 7 6 | 1 1 | 10 | | 0.008482 | | 7 6 | 2 1 | 11 | | 0.004208 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.886874 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.448375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.003001 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0460 % Double Excitation Contribution : 99.9540 % ||T1||/||T2|| : 0.0214 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 | 6 | | 0.012429 | | 2 3 | 2 1 | 7 | | 0.005004 | | 3 2 | 1 1 | 4 | | 0.012429 | | 3 2 | 2 1 | 5 | | 0.005004 | | 6 7 | 1 1 | 12 | | 0.006627 | | 7 6 | 1 1 | 10 | | 0.006627 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.443783 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.882849 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.004288 Printed all double excitations greater than 0.199954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8308 % Double Excitation Contribution : 6.1692 % ||T1||/||T2|| : 3.8999 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 | 6 | | -0.644654 | | 3 2 | 1 1 | 4 | | 0.644654 | | 6 7 | 1 1 | 12 | | -0.231451 | | 7 6 | 1 1 | 10 | | 0.231451 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.066133 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.066133 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.136244 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.136244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.193733 Printed all double excitations greater than 0.049676 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.487749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.257052 6.994752 2 0.665940 18.121139 3 1.487761 40.484030 Converged root to diff. -0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.621860656880131 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0225 % Double Excitation Contribution : 99.9775 % ||T1||/||T2|| : 0.0150 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 | 6 | | -0.004460 | | 3 2 | 1 1 | 4 | | -0.004460 | | 6 7 | 1 1 | 12 | | 0.008486 | | 6 7 | 2 1 | 13 | | 0.004206 | | 7 6 | 1 1 | 10 | | 0.008486 | | 7 6 | 2 1 | 11 | | 0.004206 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.886734 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.448650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.003002 Printed all double excitations greater than 0.199977 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0461 % Double Excitation Contribution : 99.9539 % ||T1||/||T2|| : 0.0215 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 | 6 | | 0.012448 | | 2 3 | 2 1 | 7 | | 0.005004 | | 3 2 | 1 1 | 4 | | 0.012448 | | 3 2 | 2 1 | 5 | | 0.005004 | | 6 7 | 1 1 | 12 | | 0.006638 | | 7 6 | 1 1 | 10 | | 0.006638 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.444039 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.882691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.004293 Printed all double excitations greater than 0.199954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.4840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8354 % Double Excitation Contribution : 6.1646 % ||T1||/||T2|| : 3.9015 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 | 6 | | -0.644676 | | 3 2 | 1 1 | 4 | | 0.644676 | | 6 7 | 1 1 | 12 | | -0.231438 | | 7 6 | 1 1 | 10 | | 0.231438 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.066125 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.066125 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.136175 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.136175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9921 Printed all single excitations greater than 0.193737 Printed all double excitations greater than 0.049657 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= 0.665940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.279087 7.594357 2 0.719544 19.579796 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= 0.719544 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277904 7.562145 2 0.716845 19.506351 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= 0.716845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277964 7.563788 2 0.716984 19.510120 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= 0.716984 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.277961 7.563703 2 0.716977 19.509926 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.392644787098988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0239 % Double Excitation Contribution : 99.9761 % ||T1||/||T2|| : 0.0155 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 | 6 | | -0.004720 | | 3 2 | 1 1 | 4 | | -0.004720 | | 6 7 | 1 1 | 12 | | 0.008753 | | 6 7 | 2 1 | 13 | | 0.004156 | | 7 6 | 1 1 | 10 | | 0.008753 | | 7 6 | 2 1 | 11 | | 0.004156 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.874972 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.470975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.003093 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0608 % Double Excitation Contribution : 99.9392 % ||T1||/||T2|| : 0.0247 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 | 6 | | 0.014293 | | 2 3 | 2 1 | 7 | | 0.005073 | | 3 2 | 1 1 | 4 | | 0.014293 | | 3 2 | 2 1 | 5 | | 0.005073 | | 6 7 | 1 1 | 12 | | 0.008195 | | 7 6 | 1 1 | 10 | | 0.008195 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.464103 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.869070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.004934 Printed all double excitations greater than 0.199939 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277961 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286904 7.807063 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286904 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286738 7.802534 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.286741 7.802619 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.822880445634411 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0245 % Double Excitation Contribution : 99.9755 % ||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 | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.004820 | | 3 2 | 1 1 | 4 | | -0.004820 | | 6 7 | 1 1 | 12 | | 0.008860 | | 6 7 | 2 1 | 13 | | 0.004140 | | 7 6 | 1 1 | 10 | | 0.008860 | | 7 6 | 2 1 | 11 | | 0.004140 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.871045 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.478134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.003130 Printed all double excitations greater than 0.199976 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.438282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2410066217 6.5581237797 2 0.5873167043 15.9817004927 3 1.4313275128 38.9484028799 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.868614792976842 @@ 4 2 -198.522304710390529 @@ 4 3 -197.678293901900815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0874 % Double Excitation Contribution (+/-): 0.0433 % / 99.8694 % ||T1||/||T2|| : 0.0296 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 | 6 | | 0.007159 | | 3 2 | 1 1 | 4 | | -0.007159 | | 6 7 | 1 1 | 12 | | -0.017346 | | 6 7 | 2 1 | 13 | | -0.008777 | | 7 6 | 1 1 | 10 | | 0.017346 | | 7 6 | 2 1 | 11 | | 0.008777 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.922874 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.366316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.005911 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1601 % Double Excitation Contribution (+/-): 0.0639 % / 99.7760 % ||T1||/||T2|| : 0.0400 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 | 6 | | -0.024038 | | 2 3 | 2 1 | 7 | | -0.010036 | | 3 2 | 1 1 | 4 | | 0.024038 | | 3 2 | 2 1 | 5 | | 0.010036 | | 6 7 | 1 1 | 12 | | -0.010259 | | 7 6 | 1 1 | 10 | | 0.010259 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.361202 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.919430 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.008003 Printed all double excitations greater than 0.199840 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2871 % Double Excitation Contribution (+/-): 0.2091 % / 1.5038 % ||T1||/||T2|| : 7.5750 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 | 6 | | 0.618653 | | 3 2 | 1 1 | 4 | | 0.618653 | | 6 7 | 1 1 | 12 | | 0.329491 | | 7 6 | 1 1 | 10 | | 0.329491 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.027218 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.052017 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.027218 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.052017 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.052111 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.052111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026175 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.431328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.241271 6.565312 2 0.587888 15.997251 3 1.431338 38.948682 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.678283645886381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0874 % Double Excitation Contribution (+/-): 0.0433 % / 99.8693 % ||T1||/||T2|| : 0.0296 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 | 6 | | 0.007165 | | 3 2 | 1 1 | 4 | | -0.007165 | | 6 7 | 1 1 | 12 | | -0.017355 | | 6 7 | 2 1 | 13 | | -0.008776 | | 7 6 | 1 1 | 10 | | 0.017355 | | 7 6 | 2 1 | 11 | | 0.008776 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.922682 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.366795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.005914 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1607 % Double Excitation Contribution (+/-): 0.0639 % / 99.7754 % ||T1||/||T2|| : 0.0401 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 | 6 | | -0.024077 | | 2 3 | 2 1 | 7 | | -0.010037 | | 3 2 | 1 1 | 4 | | 0.024077 | | 3 2 | 2 1 | 5 | | 0.010037 | | 6 7 | 1 1 | 12 | | -0.010294 | | 7 6 | 1 1 | 10 | | 0.010294 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.361658 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.919216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.008017 Printed all double excitations greater than 0.199839 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9487 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2877 % Double Excitation Contribution (+/-): 0.2089 % / 1.5033 % ||T1||/||T2|| : 7.5765 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.618666 | | 3 2 | 1 1 | 4 | | 0.618666 | | 6 7 | 1 1 | 12 | | 0.329471 | | 7 6 | 1 1 | 10 | | 0.329471 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.027204 | | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.052013 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.027204 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.052013 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.052098 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.052098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.198280 Printed all double excitations greater than 0.026171 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= 0.587888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.266202 7.243730 2 0.640453 17.427619 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= 0.640453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.264956 7.209831 2 0.637914 17.358522 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= 0.637914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265017 7.211489 2 0.638038 17.361908 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= 0.638038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.265014 7.211408 2 0.638032 17.361742 Converged root to diff. 0.000006 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.471589098535787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.2114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0935 % Double Excitation Contribution (+/-): 0.0424 % / 99.8641 % ||T1||/||T2|| : 0.0306 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 | 6 | | 0.007729 | | 3 2 | 1 1 | 4 | | -0.007729 | | 6 7 | 1 1 | 12 | | -0.017986 | | 6 7 | 2 1 | 13 | | -0.008646 | | 7 6 | 1 1 | 10 | | 0.017986 | | 7 6 | 2 1 | 11 | | 0.008646 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.907150 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.403265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.006116 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2114 % Double Excitation Contribution (+/-): 0.0644 % / 99.7243 % ||T1||/||T2|| : 0.0460 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 | 6 | | -0.027428 | | 2 3 | 2 1 | 7 | | -0.010150 | | 3 2 | 1 1 | 4 | | 0.027428 | | 3 2 | 2 1 | 5 | | 0.010150 | | 6 7 | 1 1 | 12 | | -0.013455 | | 7 6 | 1 1 | 10 | | 0.013455 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.395810 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.901728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.009195 Printed all double excitations greater than 0.199789 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.265014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273237 7.435151 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273237 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273069 7.430591 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.273069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.273073 7.430684 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -198.836548780690691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.4307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0955 % Double Excitation Contribution (+/-): 0.0422 % / 99.8623 % ||T1||/||T2|| : 0.0309 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 | 6 | | 0.007901 | | 3 2 | 1 1 | 4 | | -0.007901 | | 6 7 | 1 1 | 12 | | -0.018183 | | 6 7 | 2 1 | 13 | | -0.008611 | | 7 6 | 1 1 | 10 | | 0.018183 | | 7 6 | 2 1 | 11 | | 0.008611 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.902686 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.413055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.006179 Printed all double excitations greater than 0.199905 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2523 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= 0.908359 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5406235883 14.7111161734 2 0.6674216866 18.1614679434 3 0.7305162080 19.8783572065 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.568997826384816 @@ 5 2 -198.442199728084006 @@ 5 3 -198.379105206692827 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4760 % Double Excitation Contribution : 7.5240 % ||T1||/||T2|| : 3.5058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.937416 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.138320 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.068232 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.131796 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.131796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.192329 Printed all double excitations greater than 0.054860 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0571 % Double Excitation Contribution : 99.9429 % ||T1||/||T2|| : 0.0239 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.012730 | | 3 7 | 1 1 | 35 | | 0.012730 | | 6 2 | 1 1 | 19 | | -0.009514 | | 7 3 | 1 1 | 21 | | 0.009514 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696520 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.004778 Printed all double excitations greater than 0.199943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1470 % Double Excitation Contribution : 94.8530 % ||T1||/||T2|| : 0.2329 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 | | -0.165501 | | 5 1 | 1 3 | 13 | | -0.152990 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.665665 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.665665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.045374 Printed all double excitations greater than 0.194785 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= 0.730516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542572 14.764145 2 0.677681 18.440649 3 0.739430 20.120915 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= 0.739430 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542482 14.761681 2 0.677194 18.427374 3 0.739006 20.109380 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= 0.739006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.542486 14.761796 2 0.677217 18.428010 3 0.739026 20.109933 Converged root to diff. -0.000020 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.370594963054145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6466 % Double Excitation Contribution : 7.3534 % ||T1||/||T2|| : 3.5495 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.937976 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.139096 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.068882 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.127854 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.127854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.192506 Printed all double excitations greater than 0.054234 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.4280 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0601 % Double Excitation Contribution : 99.9399 % ||T1||/||T2|| : 0.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.013142 | | 3 7 | 1 1 | 35 | | 0.013142 | | 6 2 | 1 1 | 19 | | -0.009741 | | 7 3 | 1 1 | 21 | | 0.009741 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.696126 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.696126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.004904 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.0066 % Double Excitation Contribution : 94.9934 % ||T1||/||T2|| : 0.2296 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 | | -0.168112 | | 5 1 | 1 3 | 13 | | -0.145425 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.665888 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.665888 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.044751 Printed all double excitations greater than 0.194929 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= 0.677217 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543112 14.778833 2 0.680546 18.518602 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= 0.680546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543078 14.777903 2 0.680370 18.513806 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= 0.680370 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.543080 14.777949 2 0.680379 18.514061 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.429242165766709 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.7779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6998 % Double Excitation Contribution : 7.3002 % ||T1||/||T2|| : 3.5635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.938147 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.139337 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.069085 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.126594 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.126594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.192561 Printed all double excitations greater than 0.054038 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0611 % Double Excitation Contribution : 99.9389 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | -0.013272 | | 3 7 | 1 1 | 35 | | 0.013272 | | 6 2 | 1 1 | 19 | | -0.009809 | | 7 3 | 1 1 | 21 | | 0.009809 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.695999 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.695999 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.004943 Printed all double excitations greater than 0.199939 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.543080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544383 14.813421 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.544383 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.544372 14.813111 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.565249591579800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8062 % Double Excitation Contribution : 7.1938 % ||T1||/||T2|| : 3.5918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.938469 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.139811 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.069524 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.124038 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.124038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.192672 Printed all double excitations greater than 0.053642 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5010 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.063636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2021572048 5.5009773717 2 0.3087531587 8.4016008263 3 1.0562129848 28.7410173365 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.907464209816112 @@ 5 2 -198.800868255995766 @@ 5 3 -198.053408429873826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5010 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5253 % Double Excitation Contribution (+/-): 0.0909 % / 0.3839 % ||T1||/||T2|| : 14.4790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.992061 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.014706 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.014706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013780 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7549 % Double Excitation Contribution (+/-): 0.0418 % / 99.2033 % ||T1||/||T2|| : 0.0872 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.079340 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700387 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.017377 Printed all double excitations greater than 0.199244 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5110 % Double Excitation Contribution (+/-): 0.1096 % / 4.3794 % ||T1||/||T2|| : 4.6127 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 | | -0.965326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.185370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195459 Printed all double excitations greater than 0.042374 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.056213 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202167 5.501243 2 0.308915 8.406009 3 1.056215 28.741062 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.053406797893018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5254 % Double Excitation Contribution (+/-): 0.0909 % / 0.3837 % ||T1||/||T2|| : 14.4810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.992062 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.014684 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.014684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7531 % Double Excitation Contribution (+/-): 0.0418 % / 99.2051 % ||T1||/||T2|| : 0.0871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.079229 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700393 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.017357 Printed all double excitations greater than 0.199245 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5110 % Double Excitation Contribution (+/-): 0.1096 % / 4.3794 % ||T1||/||T2|| : 4.6127 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 | | -0.965326 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.185370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.195460 Printed all double excitations greater than 0.042374 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= 0.308915 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203086 5.526250 2 0.323080 8.791448 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= 0.323080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203073 5.525887 2 0.322846 8.785086 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= 0.322846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203073 5.525893 2 0.322850 8.785191 Converged root to diff. -0.000004 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.786771560921579 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5367 % Double Excitation Contribution (+/-): 0.0906 % / 0.3727 % ||T1||/||T2|| : 14.6580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.992107 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004583 | | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.010602 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.013466 | | 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006791 | | 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006791 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.003088 | | 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 258 | -0.002763 | | 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005316 | | 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.008630 | | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003583 | | 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003494 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003583 | | 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003494 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.012438 | | 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005264 | | 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007478 | | 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007478 | | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003343 | | 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004734 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002780 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003561 | | 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002943 | | 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002943 | | 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013587 | | 5 1 1 1 | 6 5 3 3 | 18 15 | (+) 522 | -0.002767 | | 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003376 | | 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.006760 | | 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003137 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003770 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005445 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006582 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.007877 | | 6 1 2 1 | 2 5 1 3 | 20 15 | (+) 524 | -0.002767 | | 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003376 | | 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003537 | | 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003131 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003770 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005445 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006582 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.007877 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003667 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006805 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003667 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006805 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.003185 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003841 | | 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003143 | | 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003131 | | 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004608 | | 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002961 | | 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003385 | | 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004178 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.012896 | | 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003159 | | 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | -0.010367 | | 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | 0.003195 | | 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | 0.003195 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.006040 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007987 | | 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003309 | | 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005486 | | 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005486 | | 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003557 | | 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.004106 | | 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005177 | | 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.005208 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.006040 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007987 | | 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003309 | | 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.004671 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003250 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007995 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.010225 | | 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003715 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.006409 | | 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007072 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003250 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007995 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.010225 | | 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003715 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.006409 | | 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007072 | | 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | 0.002993 | | 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002993 | | 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007169 | | 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003073 | | 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003073 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003610 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003456 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.007760 | | 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.005973 | | 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | -0.003203 | | 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003629 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.012996 | | 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003077 | | 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.004660 | | 6 5 1 6 | 2 5 3 1 | 6 21 | (-) 1726 | -0.002778 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003326 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003518 | | 6 8 1 7 | 2 1 3 1 | 6 23 | (-) 1772 | -0.002778 | | 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002993 | | 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | -0.002993 | | 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003073 | | 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007169 | | 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003073 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003610 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003456 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.007760 | | 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.005973 | | 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | -0.003203 | | 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003629 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.012996 | | 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003077 | | 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.004660 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003326 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003518 | | 7 5 1 7 | 2 1 3 1 | 6 18 | (-) 2186 | -0.002778 | | 7 5 1 7 | 2 5 3 1 | 6 22 | (-) 2278 | 0.002778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199536 Printed all double excitations greater than 0.002723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6343 % Double Excitation Contribution (+/-): 0.0411 % / 99.3245 % ||T1||/||T2|| : 0.0799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 33 | | 0.016329 | | 3 7 | 1 1 | 35 | | 0.016329 | | 5 1 | 1 3 | 13 | | 0.070901 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | 0.700829 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | 0.700829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.015929 Printed all double excitations greater than 0.199365 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203196 5.529235 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.203196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.203196 5.529232 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.906425886287650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5371 % Double Excitation Contribution (+/-): 0.0906 % / 0.3723 % ||T1||/||T2|| : 14.6646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.992109 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 221 | 0.004581 | | 5 1 1 1 | 6 2 1 2 | 6 7 | (-) 222 | -0.010595 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.013463 | | 5 1 1 1 | 5 2 2 2 | 11 7 | (-) 227 | -0.006790 | | 5 1 1 1 | 1 2 3 2 | 13 7 | (-) 229 | -0.006790 | | 5 1 1 1 | 4 3 1 2 | 4 8 | (-) 256 | -0.003088 | | 5 1 1 1 | 6 3 1 2 | 6 8 | (-) 258 | -0.002762 | | 5 1 1 1 | 4 4 1 2 | 4 9 | (-) 292 | 0.005317 | | 5 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | 0.008628 | | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | -0.003577 | | 5 1 1 1 | 5 3 1 3 | 5 13 | (-) 437 | -0.003494 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | -0.003577 | | 5 1 1 1 | 1 3 2 3 | 7 13 | (-) 439 | -0.003494 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.012409 | | 5 1 1 1 | 3 3 3 3 | 15 13 | (+) 447 | 0.005258 | | 5 1 1 1 | 3 4 1 3 | 3 14 | (-) 471 | 0.007476 | | 5 1 1 1 | 5 4 1 3 | 5 14 | (-) 473 | 0.007476 | | 5 1 1 1 | 1 4 3 3 | 13 14 | (-) 481 | -0.003337 | | 5 1 1 1 | 2 4 3 3 | 14 14 | (-) 482 | 0.004733 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (+) 483 | 0.002780 | | 5 1 1 1 | 3 4 3 3 | 15 14 | (-) 483 | -0.003562 | | 5 1 1 1 | 2 5 1 3 | 2 15 | (-) 506 | 0.002942 | | 5 1 1 1 | 4 5 1 3 | 4 15 | (-) 508 | 0.002942 | | 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.013582 | | 5 1 1 1 | 6 5 3 3 | 18 15 | (+) 522 | -0.002766 | | 5 1 1 1 | 6 5 3 3 | 18 15 | (-) 522 | 0.003375 | | 6 1 2 1 | 2 2 1 2 | 20 7 | (-) 236 | -0.006755 | | 6 1 2 1 | 1 3 1 2 | 19 8 | (-) 271 | -0.003134 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | 0.003768 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (-) 452 | -0.005445 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (+) 487 | -0.006579 | | 6 1 2 1 | 1 4 1 3 | 19 14 | (-) 487 | 0.007875 | | 6 1 2 1 | 2 5 1 3 | 20 15 | (+) 524 | -0.002766 | | 6 1 2 1 | 2 5 1 3 | 20 15 | (-) 524 | 0.003375 | | 7 1 3 1 | 1 2 1 2 | 21 7 | (-) 237 | 0.003534 | | 7 1 3 1 | 1 3 1 3 | 21 13 | (-) 453 | -0.003129 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | 0.003768 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (-) 454 | -0.005445 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (+) 489 | -0.006579 | | 7 1 3 1 | 1 4 1 3 | 21 14 | (-) 489 | 0.007875 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (+) 243 | 0.003667 | | 1 1 5 1 | 5 2 1 2 | 27 7 | (-) 243 | -0.006806 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (+) 245 | 0.003667 | | 1 1 5 1 | 2 2 2 2 | 29 7 | (-) 245 | -0.006806 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (+) 427 | 0.003186 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | 0.003837 | | 1 1 5 1 | 5 2 2 3 | 32 12 | (+) 428 | 0.003141 | | 1 1 5 1 | 1 3 1 3 | 23 13 | (-) 455 | -0.003129 | | 1 1 5 1 | 2 3 2 3 | 29 13 | (-) 461 | 0.004609 | | 1 1 5 1 | 3 3 2 3 | 30 13 | (+) 462 | 0.002962 | | 1 1 5 1 | 2 4 2 3 | 29 14 | (-) 497 | -0.003384 | | 3 1 7 1 | 1 2 1 3 | 35 12 | (-) 431 | 0.004178 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.012887 | | 3 1 7 1 | 1 3 1 3 | 35 13 | (-) 467 | -0.003159 | | 5 2 1 2 | 4 2 2 1 | 10 17 | (-) 586 | -0.010366 | | 5 2 1 2 | 5 2 3 1 | 17 17 | (+) 593 | 0.003194 | | 6 2 2 2 | 1 2 1 1 | 19 17 | (+) 595 | 0.003194 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (+) 642 | -0.006041 | | 1 3 5 3 | 3 1 2 1 | 30 18 | (-) 642 | -0.007990 | | 1 3 5 3 | 3 2 2 1 | 30 19 | (+) 678 | 0.003309 | | 5 5 1 5 | 1 1 2 1 | 7 20 | (-) 691 | 0.005485 | | 5 5 1 5 | 5 3 1 1 | 5 22 | (-) 761 | 0.005485 | | 6 5 2 5 | 2 2 1 2 | 20 27 | (-) 956 | -0.003556 | | 6 5 2 5 | 1 3 1 2 | 19 28 | (+) 991 | 0.004105 | | 6 5 2 5 | 2 3 1 2 | 20 28 | (-) 992 | 0.005178 | | 7 5 3 5 | 1 2 1 2 | 21 27 | (-) 957 | -0.005209 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (+) 712 | -0.006041 | | 1 5 5 5 | 1 1 2 1 | 28 20 | (-) 712 | -0.007990 | | 1 5 5 5 | 1 2 2 1 | 28 21 | (+) 748 | 0.003309 | | 3 5 7 5 | 1 2 1 2 | 35 27 | (-) 971 | -0.004672 | | 5 6 1 6 | 3 1 3 1 | 15 32 | (-) 1131 | -0.003251 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (+) 1132 | -0.007994 | | 5 6 1 6 | 4 1 3 1 | 16 32 | (-) 1132 | -0.010226 | | 5 6 1 6 | 4 2 3 1 | 16 33 | (+) 1168 | 0.003714 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | -0.006404 | | 1 6 5 6 | 2 2 2 1 | 29 33 | (-) 1181 | 0.007072 | | 5 7 1 7 | 1 1 3 1 | 13 34 | (-) 1201 | -0.003251 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (+) 1202 | -0.007994 | | 5 7 1 7 | 2 1 3 1 | 14 34 | (-) 1202 | -0.010226 | | 5 7 1 7 | 2 2 3 1 | 14 35 | (+) 1238 | 0.003714 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | -0.006404 | | 1 7 5 7 | 5 2 1 1 | 27 35 | (-) 1251 | 0.007072 | | 5 2 2 1 | 4 2 1 3 | 10 6 | (-) 1385 | 0.002993 | | 5 2 2 1 | 6 2 1 3 | 12 6 | (-) 1387 | 0.002993 | | 2 2 5 1 | 2 1 2 3 | 17 5 | (-) 1369 | -0.007162 | | 1 2 6 1 | 3 2 1 3 | 20 6 | (-) 1395 | 0.003073 | | 4 2 7 1 | 1 2 1 3 | 23 6 | (-) 1398 | 0.003073 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (+) 1402 | -0.003610 | | 6 1 1 2 | 2 1 2 1 | 4 7 | (-) 1402 | -0.003456 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (-) 1403 | 0.007751 | | 6 1 1 2 | 1 2 3 1 | 5 8 | (+) 1426 | 0.005972 | | 6 1 1 2 | 2 5 3 1 | 6 11 | (+) 1496 | -0.003203 | | 2 1 5 2 | 1 1 2 1 | 16 7 | (-) 1414 | -0.003630 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.012972 | | 1 1 6 2 | 1 1 1 1 | 18 7 | (-) 1416 | 0.003072 | | 2 6 5 5 | 2 2 2 2 | 17 16 | (+) 1622 | 0.004655 | | 6 5 1 6 | 2 5 3 1 | 6 21 | (-) 1726 | -0.002778 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (+) 1645 | -0.003325 | | 2 5 5 6 | 2 1 2 1 | 17 17 | (-) 1645 | 0.003517 | | 6 8 1 7 | 2 1 3 1 | 6 23 | (-) 1772 | -0.002778 | | 8 3 2 1 | 1 2 1 3 | 7 6 | (-) 1911 | 0.002993 | | 5 3 3 1 | 4 2 1 3 | 11 6 | (-) 1915 | -0.002993 | | 3 3 5 1 | 2 2 2 3 | 17 6 | (-) 1921 | 0.003073 | | 4 3 6 1 | 1 1 1 3 | 18 5 | (-) 1899 | -0.007162 | | 1 3 7 1 | 3 2 1 3 | 21 6 | (-) 1925 | -0.003073 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (+) 1954 | -0.003610 | | 7 1 1 3 | 2 1 2 1 | 4 8 | (-) 1954 | -0.003456 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (-) 1955 | 0.007751 | | 7 1 1 3 | 1 2 3 1 | 5 9 | (+) 1978 | 0.005972 | | 7 1 1 3 | 2 5 3 1 | 6 12 | (+) 2048 | -0.003203 | | 3 1 5 3 | 1 1 2 1 | 16 8 | (-) 1966 | -0.003630 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.012972 | | 1 1 7 3 | 1 1 1 1 | 19 8 | (-) 1969 | 0.003072 | | 4 7 6 5 | 1 2 1 2 | 18 16 | (+) 2152 | 0.004655 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (+) 2175 | -0.003325 | | 4 8 6 6 | 1 1 1 1 | 18 17 | (-) 2175 | 0.003517 | | 7 5 1 7 | 2 1 3 1 | 6 18 | (-) 2186 | -0.002778 | | 7 5 1 7 | 2 5 3 1 | 6 22 | (-) 2278 | 0.002778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.199537 Printed all double excitations greater than 0.002721 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.269051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2118475756 5.7646657739 2 0.6299564171 17.1419861019 3 1.1502534971 31.2999898482 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.897773839044760 @@ 6 2 -198.479664997533575 @@ 6 3 -197.959367917563497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6711 % Double Excitation Contribution : 24.3289 % ||T1||/||T2|| : 1.7636 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 | | 0.867012 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.470751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.173978 Printed all double excitations greater than 0.098649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4142 % Double Excitation Contribution : 79.5858 % ||T1||/||T2|| : 0.5065 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 | | -0.441245 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.866370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.090364 Printed all double excitations greater than 0.178422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9564 % Double Excitation Contribution : 99.0436 % ||T1||/||T2|| : 0.0983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.075530 | | 5 2 | 1 1 | 7 | | -0.045730 | | 5 2 | 3 1 | 9 | | -0.028408 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.669184 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.722046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.019559 Printed all double excitations greater than 0.199041 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.150253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212453 5.781146 2 0.633512 17.238736 3 1.152993 31.374535 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.152993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212440 5.780780 2 0.633431 17.236538 3 1.152931 31.372858 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.956690075032924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0008 % Double Excitation Contribution : 23.9992 % ||T1||/||T2|| : 1.7796 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 | | 0.868908 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.467285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.174357 Printed all double excitations greater than 0.097978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2818 % Double Excitation Contribution : 79.7182 % ||T1||/||T2|| : 0.5044 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 | | -0.439636 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.866856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.090071 Printed all double excitations greater than 0.178570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9660 % Double Excitation Contribution : 99.0340 % ||T1||/||T2|| : 0.0988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.075991 | | 5 2 | 1 1 | 7 | | -0.045987 | | 5 2 | 3 1 | 9 | | -0.028482 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.669643 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.721495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.019657 Printed all double excitations greater than 0.199032 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= 0.633431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214777 5.844381 2 0.646517 17.592610 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= 0.646517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214722 5.842895 2 0.646229 17.584792 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= 0.646229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214724 5.842926 2 0.646236 17.584969 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.463385692607659 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1666 % Double Excitation Contribution : 22.8334 % ||T1||/||T2|| : 1.8384 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 | | 0.875579 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.454813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.175689 Printed all double excitations greater than 0.095569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7716 % Double Excitation Contribution : 80.2284 % ||T1||/||T2|| : 0.4964 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 | | -0.433407 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.868852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.088931 Printed all double excitations greater than 0.179141 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216354 5.887286 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216348 5.887134 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.893273203510944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9136 % Double Excitation Contribution : 22.0864 % ||T1||/||T2|| : 1.8782 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 | | 0.879824 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.446643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.176537 Printed all double excitations greater than 0.093992 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.291574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1985866560 5.4038177942 2 0.5387355629 14.6597403896 3 1.1679797523 31.7823457898 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.911034758698861 @@ 6 2 -198.570885851756088 @@ 6 3 -197.941641662338554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8342 % Double Excitation Contribution (+/-): 0.1037 % / 5.0621 % ||T1||/||T2|| : 4.2846 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 | | 0.969583 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.212842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7890 % Double Excitation Contribution (+/-): 1.0087 % / 60.2024 % ||T1||/||T2|| : 0.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.148855 | | 5 2 | 1 1 | 7 | | -0.599888 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.756108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.124562 Printed all double excitations greater than 0.156475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1684 % Double Excitation Contribution (+/-): 0.6048 % / 96.2268 % ||T1||/||T2|| : 0.1809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.042047 | | 1 6 | 2 1 | 19 | | 0.141171 | | 5 2 | 1 1 | 7 | | -0.047012 | | 5 2 | 2 1 | 8 | | -0.043418 | | 5 2 | 3 1 | 9 | | -0.059971 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.602386 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.759932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.035600 Printed all double excitations greater than 0.196806 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.167980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199009 5.415318 2 0.542897 14.772978 3 1.170944 31.863002 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.170944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199004 5.415172 2 0.542803 14.770428 3 1.170878 31.861198 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -197.938743898341045 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9387 % Double Excitation Contribution (+/-): 0.1039 % / 4.9574 % ||T1||/||T2|| : 4.3310 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 | | 0.970124 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.210407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194873 Printed all double excitations greater than 0.044995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5998 % Double Excitation Contribution (+/-): 1.0149 % / 60.3854 % ||T1||/||T2|| : 0.7929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.149735 | | 5 2 | 1 1 | 7 | | -0.597979 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.757022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.124257 Printed all double excitations greater than 0.156717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2086 % Double Excitation Contribution (+/-): 0.6078 % / 96.1836 % ||T1||/||T2|| : 0.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 18 | | -0.042141 | | 1 6 | 2 1 | 19 | | 0.142575 | | 5 2 | 1 1 | 7 | | -0.047268 | | 5 2 | 2 1 | 8 | | -0.042850 | | 5 2 | 3 1 | 9 | | -0.060017 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.604399 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.757960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.035825 Printed all double excitations greater than 0.196765 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= 0.542803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200891 5.466518 2 0.560014 15.238751 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= 0.560014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200846 5.465293 2 0.559613 15.227847 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= 0.559613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200846 5.465310 2 0.559622 15.228095 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -198.549999185637006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3364 % Double Excitation Contribution (+/-): 0.1047 % / 4.5589 % ||T1||/||T2|| : 4.5213 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 | | 0.972174 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.200873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195281 Printed all double excitations greater than 0.043191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7444 % Double Excitation Contribution (+/-): 1.0387 % / 61.2168 % ||T1||/||T2|| : 0.7786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 19 | | 0.153329 | | 5 2 | 1 1 | 7 | | -0.589419 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.761343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.122873 Printed all double excitations greater than 0.157804 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201765 5.490292 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201765 5.490303 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.907856499452890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5029 % Double Excitation Contribution (+/-): 0.1051 % / 4.3919 % ||T1||/||T2|| : 4.6083 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 | | 0.973032 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.196743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042413 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2254 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.269051 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2118475756 5.7646657739 2 0.6299564171 17.1419861019 3 1.1502534971 31.2999898482 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.897773839044760 @@ 7 2 -198.479664997533575 @@ 7 3 -197.959367917563497 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7647 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6711 % Double Excitation Contribution : 24.3289 % ||T1||/||T2|| : 1.7636 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 | | 0.867012 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.470751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.173978 Printed all double excitations greater than 0.098649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.4142 % Double Excitation Contribution : 79.5858 % ||T1||/||T2|| : 0.5065 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 | | -0.441245 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.866370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.090364 Printed all double excitations greater than 0.178422 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9564 % Double Excitation Contribution : 99.0436 % ||T1||/||T2|| : 0.0983 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.075530 | | 5 3 | 1 1 | 8 | | -0.045730 | | 5 3 | 3 1 | 10 | | -0.028408 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.669184 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.722046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.019559 Printed all double excitations greater than 0.199041 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.150253 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212453 5.781146 2 0.633512 17.238736 3 1.152993 31.374535 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.152993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.212440 5.780780 2 0.633431 17.236538 3 1.152931 31.372858 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.956690075032924 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0008 % Double Excitation Contribution : 23.9992 % ||T1||/||T2|| : 1.7796 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 | | 0.868908 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.467285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.174357 Printed all double excitations greater than 0.097978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 20.2818 % Double Excitation Contribution : 79.7182 % ||T1||/||T2|| : 0.5044 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 | | -0.439636 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.866856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.090071 Printed all double excitations greater than 0.178570 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9660 % Double Excitation Contribution : 99.0340 % ||T1||/||T2|| : 0.0988 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.075991 | | 5 3 | 1 1 | 8 | | -0.045987 | | 5 3 | 3 1 | 10 | | -0.028482 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.669643 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.721495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.019657 Printed all double excitations greater than 0.199032 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= 0.633431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214777 5.844381 2 0.646517 17.592610 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= 0.646517 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214722 5.842895 2 0.646229 17.584792 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= 0.646229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.214724 5.842926 2 0.646236 17.584969 Converged root to diff. -0.000006 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.463385692607631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.1666 % Double Excitation Contribution : 22.8334 % ||T1||/||T2|| : 1.8384 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 | | 0.875579 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.454813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.175689 Printed all double excitations greater than 0.095569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.5850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7716 % Double Excitation Contribution : 80.2284 % ||T1||/||T2|| : 0.4964 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 | | -0.433407 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.868852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.088931 Printed all double excitations greater than 0.179141 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.214724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216354 5.887286 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.216354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.216348 5.887134 Converged root to diff. 0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.893273203510944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8871 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9136 % Double Excitation Contribution : 22.0864 % ||T1||/||T2|| : 1.8782 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 | | 0.879824 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.446643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.176537 Printed all double excitations greater than 0.093992 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4485 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.291574 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1985866560 5.4038177942 2 0.5387355629 14.6597403896 3 1.1679797523 31.7823457898 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.911034758698861 @@ 7 2 -198.570885851756088 @@ 7 3 -197.941641662338526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8342 % Double Excitation Contribution (+/-): 0.1037 % / 5.0621 % ||T1||/||T2|| : 4.2846 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 | | 0.969583 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.212842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194766 Printed all double excitations greater than 0.045457 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7890 % Double Excitation Contribution (+/-): 1.0087 % / 60.2024 % ||T1||/||T2|| : 0.7960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.148855 | | 5 3 | 1 1 | 8 | | -0.599888 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.756108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.124562 Printed all double excitations greater than 0.156475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1684 % Double Excitation Contribution (+/-): 0.6048 % / 96.2268 % ||T1||/||T2|| : 0.1809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.042047 | | 1 7 | 2 1 | 20 | | 0.141171 | | 5 3 | 1 1 | 8 | | -0.047012 | | 5 3 | 2 1 | 9 | | -0.043418 | | 5 3 | 3 1 | 10 | | -0.059971 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.602386 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.759932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.035600 Printed all double excitations greater than 0.196806 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.167980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199009 5.415318 2 0.542897 14.772978 3 1.170944 31.863002 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.170944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199004 5.415172 2 0.542803 14.770428 3 1.170878 31.861198 Converged root to diff. 0.000066 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -197.938743898341016 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9387 % Double Excitation Contribution (+/-): 0.1039 % / 4.9574 % ||T1||/||T2|| : 4.3310 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 | | 0.970124 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.210407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.194873 Printed all double excitations greater than 0.044995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.5998 % Double Excitation Contribution (+/-): 1.0149 % / 60.3854 % ||T1||/||T2|| : 0.7929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.149735 | | 5 3 | 1 1 | 8 | | -0.597979 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.757022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.124257 Printed all double excitations greater than 0.156717 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.2086 % Double Excitation Contribution (+/-): 0.6078 % / 96.1836 % ||T1||/||T2|| : 0.1821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 19 | | -0.042141 | | 1 7 | 2 1 | 20 | | 0.142575 | | 5 3 | 1 1 | 8 | | -0.047268 | | 5 3 | 2 1 | 9 | | -0.042850 | | 5 3 | 3 1 | 10 | | -0.060017 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.604399 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.757960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.035825 Printed all double excitations greater than 0.196765 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= 0.542803 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200891 5.466518 2 0.560014 15.238751 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= 0.560014 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200846 5.465293 2 0.559613 15.227847 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= 0.559613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200846 5.465310 2 0.559622 15.228095 Converged root to diff. -0.000009 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -198.549999185637006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3364 % Double Excitation Contribution (+/-): 0.1047 % / 4.5589 % ||T1||/||T2|| : 4.5213 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 | | 0.972174 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.200873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195281 Printed all double excitations greater than 0.043191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.7444 % Double Excitation Contribution (+/-): 1.0387 % / 61.2168 % ||T1||/||T2|| : 0.7786 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 20 | | 0.153329 | | 5 3 | 1 1 | 8 | | -0.589419 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.761343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.122873 Printed all double excitations greater than 0.157804 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.200846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201765 5.490292 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.201765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.201765 5.490303 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.907856499452890 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5029 % Double Excitation Contribution (+/-): 0.1051 % / 4.3919 % ||T1||/||T2|| : 4.6083 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 | | 0.973032 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.196743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195451 Printed all double excitations greater than 0.042413 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1994 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.396108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2956112021 8.0439899975 2 0.6320811443 17.1998028689 3 1.3926955700 37.8971742439 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.814010212541888 @@ 8 2 -198.477540270376636 @@ 8 3 -197.716925844613314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0243 % Double Excitation Contribution : 99.9757 % ||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 | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.007907 | | 2 7 | 2 1 | 13 | | 0.003197 | | 3 6 | 1 1 | 10 | | -0.007907 | | 3 6 | 2 1 | 11 | | -0.003197 | | 6 3 | 1 1 | 6 | | -0.006196 | | 6 3 | 2 1 | 7 | | -0.003193 | | 7 2 | 1 1 | 4 | | 0.006196 | | 7 2 | 2 1 | 5 | | 0.003193 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703164 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.003115 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.1998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0471 % Double Excitation Contribution : 99.9529 % ||T1||/||T2|| : 0.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.011256 | | 3 6 | 1 1 | 10 | | 0.011256 | | 6 3 | 1 1 | 6 | | 0.008753 | | 7 2 | 1 1 | 4 | | 0.008753 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.697879 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.697879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.004339 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9405 % Double Excitation Contribution : 5.0595 % ||T1||/||T2|| : 4.3318 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.679804 | | 3 6 | 1 1 | 10 | | 0.679804 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.112202 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.112202 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.054555 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.054555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.194875 Printed all double excitations greater than 0.044987 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.392696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295699 8.046374 2 0.632375 17.207810 3 1.392697 37.897203 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.716924774134242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0243 % Double Excitation Contribution : 99.9757 % ||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 | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.007909 | | 2 7 | 2 1 | 13 | | 0.003197 | | 3 6 | 1 1 | 10 | | -0.007909 | | 3 6 | 2 1 | 11 | | -0.003197 | | 6 3 | 1 1 | 6 | | -0.006195 | | 6 3 | 2 1 | 7 | | -0.003193 | | 7 2 | 1 1 | 4 | | 0.006195 | | 7 2 | 2 1 | 5 | | 0.003193 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703164 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703164 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.003116 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.2078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0471 % Double Excitation Contribution : 99.9529 % ||T1||/||T2|| : 0.0217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.011258 | | 3 6 | 1 1 | 10 | | 0.011258 | | 6 3 | 1 1 | 6 | | 0.008759 | | 7 2 | 1 1 | 4 | | 0.008759 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.697869 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.697869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.004340 Printed all double excitations greater than 0.199953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.8972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9419 % Double Excitation Contribution : 5.0581 % ||T1||/||T2|| : 4.3325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | -0.679812 | | 3 6 | 1 1 | 10 | | 0.679812 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.112187 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.112187 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.054540 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.054540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194876 Printed all double excitations greater than 0.044980 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= 0.632375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.312341 8.499221 2 0.682888 18.582321 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= 0.682888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311385 8.473216 2 0.680246 18.510429 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= 0.680246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311435 8.474589 2 0.680387 18.514259 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= 0.680387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.311433 8.474516 2 0.680379 18.514055 Converged root to diff. 0.000007 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.429242387182484 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0257 % Double Excitation Contribution : 99.9743 % ||T1||/||T2|| : 0.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.008237 | | 3 6 | 1 1 | 10 | | -0.008237 | | 6 3 | 1 1 | 6 | | -0.006325 | | 7 2 | 1 1 | 4 | | 0.006325 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703175 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.003204 Printed all double excitations greater than 0.199974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.5141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0611 % Double Excitation Contribution : 99.9389 % ||T1||/||T2|| : 0.0247 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.013275 | | 3 6 | 1 1 | 10 | | 0.013275 | | 6 3 | 1 1 | 6 | | 0.009806 | | 7 2 | 1 1 | 4 | | 0.009806 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.696005 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.696005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.004943 Printed all double excitations greater than 0.199939 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.311433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.318016 8.653651 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.318016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317906 8.650655 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317908 8.650705 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.791713843752291 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0262 % Double Excitation Contribution : 99.9738 % ||T1||/||T2|| : 0.0162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.008348 | | 3 6 | 1 1 | 10 | | -0.008348 | | 6 3 | 1 1 | 6 | | -0.006379 | | 7 2 | 1 1 | 4 | | 0.006379 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.703178 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.703178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.003236 Printed all double excitations greater than 0.199974 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3975 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.353034 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2996705934 8.1544516547 2 0.5391806722 14.6718524287 3 1.3492270391 36.7143353462 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.809950821209156 @@ 8 2 -198.570440742496828 @@ 8 3 -197.760394375602317 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0974 % Double Excitation Contribution (+/-): 0.0419 % / 99.8607 % ||T1||/||T2|| : 0.0312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.015825 | | 2 7 | 2 1 | 13 | | 0.006513 | | 3 6 | 1 1 | 10 | | 0.015825 | | 3 6 | 2 1 | 11 | | 0.006513 | | 6 3 | 1 1 | 6 | | -0.012360 | | 6 3 | 2 1 | 7 | | -0.006423 | | 7 2 | 1 1 | 4 | | -0.012360 | | 7 2 | 2 1 | 5 | | -0.006423 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702763 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.006241 Printed all double excitations greater than 0.199903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1560 % Double Excitation Contribution (+/-): 0.0661 % / 99.7779 % ||T1||/||T2|| : 0.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.020040 | | 2 7 | 2 1 | 13 | | 0.008285 | | 3 6 | 1 1 | 10 | | -0.020040 | | 3 6 | 2 1 | 11 | | -0.008285 | | 6 3 | 1 1 | 6 | | 0.016069 | | 7 2 | 1 1 | 4 | | -0.016069 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697535 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.007899 Printed all double excitations greater than 0.199844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4362 % Double Excitation Contribution (+/-): 0.4045 % / 1.1594 % ||T1||/||T2|| : 7.9338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.680559 | | 3 6 | 1 1 | 10 | | 0.680559 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.051479 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.051479 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.035282 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.025037 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.035282 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.025037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025011 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.349227 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.299765 8.157032 2 0.539515 14.680939 3 1.349219 36.714107 Converged root to diff. 0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.760402781055149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0974 % Double Excitation Contribution (+/-): 0.0419 % / 99.8607 % ||T1||/||T2|| : 0.0312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.015829 | | 2 7 | 2 1 | 13 | | 0.006513 | | 3 6 | 1 1 | 10 | | 0.015829 | | 3 6 | 2 1 | 11 | | 0.006513 | | 6 3 | 1 1 | 6 | | -0.012359 | | 6 3 | 2 1 | 7 | | -0.006423 | | 7 2 | 1 1 | 4 | | -0.012359 | | 7 2 | 2 1 | 5 | | -0.006423 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702763 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.006242 Printed all double excitations greater than 0.199903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6809 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1562 % Double Excitation Contribution (+/-): 0.0661 % / 99.7778 % ||T1||/||T2|| : 0.0395 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.020054 | | 2 7 | 2 1 | 13 | | 0.008287 | | 3 6 | 1 1 | 10 | | -0.020054 | | 3 6 | 2 1 | 11 | | -0.008287 | | 6 3 | 1 1 | 6 | | 0.016079 | | 7 2 | 1 1 | 4 | | -0.016079 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697523 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.007904 Printed all double excitations greater than 0.199844 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4362 % Double Excitation Contribution (+/-): 0.4045 % / 1.1594 % ||T1||/||T2|| : 7.9338 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.680559 | | 3 6 | 1 1 | 10 | | 0.680559 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.051479 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.051479 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.035282 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.025037 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.035282 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.025037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198430 Printed all double excitations greater than 0.025011 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= 0.539515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316880 8.622742 2 0.593564 16.151688 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= 0.593564 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315897 8.596006 2 0.590758 16.075350 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= 0.590758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315949 8.597404 2 0.590906 16.079362 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= 0.590906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.315946 8.597330 2 0.590898 16.079151 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 -198.518723474977179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1029 % Double Excitation Contribution (+/-): 0.0412 % / 99.8559 % ||T1||/||T2|| : 0.0321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.016473 | | 2 7 | 2 1 | 13 | | 0.006521 | | 3 6 | 1 1 | 10 | | 0.016473 | | 3 6 | 2 1 | 11 | | 0.006521 | | 6 3 | 1 1 | 6 | | -0.012624 | | 6 3 | 2 1 | 7 | | -0.006434 | | 7 2 | 1 1 | 4 | | -0.012624 | | 7 2 | 2 1 | 5 | | -0.006434 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702764 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.006417 Printed all double excitations greater than 0.199897 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2058 % Double Excitation Contribution (+/-): 0.0663 % / 99.7279 % ||T1||/||T2|| : 0.0454 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.023963 | | 3 6 | 1 1 | 10 | | -0.023963 | | 6 3 | 1 1 | 6 | | 0.018165 | | 7 2 | 1 1 | 4 | | -0.018165 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.695424 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.695424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.009074 Printed all double excitations greater than 0.199794 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.315946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320744 8.727890 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.320744 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320664 8.725720 Converged root to diff. 0.000080 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.788957076918308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1044 % Double Excitation Contribution (+/-): 0.0410 % / 99.8546 % ||T1||/||T2|| : 0.0323 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 12 | | 0.016630 | | 2 7 | 2 1 | 13 | | 0.006529 | | 3 6 | 1 1 | 10 | | 0.016630 | | 3 6 | 2 1 | 11 | | 0.006529 | | 6 3 | 1 1 | 6 | | -0.012708 | | 7 2 | 1 1 | 4 | | -0.012708 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.702763 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.702763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.006463 Printed all double excitations greater than 0.199896 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6767791646 Total MP2 energy: -199.0904196154 Total CC2 energy: -199.0970371284 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9820695 | 26.72347 | 215539.342 | 89.79 | | ^1Ag | 2 | 1.4397465 | 39.17750 | 315987.828 | 2.21 | | ^1Ag | 3 | 1.4408064 | 39.20634 | 316220.443 | 3.99 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8894940 | 24.20436 | 195221.366 | 98.85 | | ^3Ag | 2 | 1.3669644 | 37.19699 | 300014.006 | 99.46 | | ^3Ag | 3 | 1.4416442 | 39.22913 | 316404.328 | 98.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1469640 | 3.99909 | 32254.867 | 95.34 | | ^1B3u | 2 | 1.4221190 | 38.69783 | 312119.041 | 92.23 | | ^1B3u | 3 | 1.5785601 | 42.95481 | 346453.894 | 32.53 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.1002807 | 2.72878 | 22009.066 | 98.80 | | ^3B3u | 2 | 1.3919081 | 37.87574 | 305488.505 | 97.70 | | ^3B3u | 3 | 1.5621232 | 42.50754 | 342846.418 | 61.32 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1469640 | 3.99909 | 32254.867 | 95.34 | | ^1B2u | 2 | 1.4221190 | 38.69783 | 312119.041 | 92.23 | | ^1B2u | 3 | 1.5785601 | 42.95481 | 346453.894 | 32.53 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.1002807 | 2.72878 | 22009.066 | 98.80 | | ^3B2u | 2 | 1.3919081 | 37.87574 | 305488.505 | 97.70 | | ^3B2u | 3 | 1.5621232 | 42.50754 | 342846.418 | 61.32 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.4397465 | 39.17749 | 315987.823 | 1.12 | | ^1B1g | 2 | 1.4853725 | 40.41904 | 326001.579 | 94.70 | | ^1B1g | 3 | 1.4926718 | 40.61767 | 327603.590 | 93.04 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.4396454 | 39.17474 | 315965.632 | 5.11 | | ^3B1g | 2 | 1.4416445 | 39.22914 | 316404.394 | 98.85 | | ^3B1g | 3 | 1.4847895 | 40.40318 | 325873.635 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5642633 | 15.35439 | 123841.482 | 97.12 | | ^1B1u | 2 | 1.1676202 | 31.77256 | 256263.019 | 88.17 | | ^1B1u | 3 | 1.3860602 | 37.71662 | 304205.052 | 94.67 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2086535 | 5.67775 | 45794.159 | 99.62 | | ^3B1u | 2 | 1.0797748 | 29.38217 | 236983.173 | 98.80 | | ^3B1u | 3 | 1.2865483 | 35.00876 | 282364.710 | 98.84 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2534459 | 6.89662 | 55624.955 | 93.91 | | ^1B2g | 2 | 1.4609684 | 39.75497 | 320645.488 | 30.94 | | ^1B2g | 3 | 1.5390380 | 41.87936 | 337779.800 | 85.91 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2188286 | 5.95463 | 48027.330 | 98.60 | | ^3B2g | 2 | 1.4375051 | 39.11650 | 315495.890 | 68.68 | | ^3B2g | 3 | 1.4977531 | 40.75593 | 328718.796 | 94.61 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2534459 | 6.89662 | 55624.955 | 93.91 | | ^1B3g | 2 | 1.4609684 | 39.75497 | 320645.488 | 30.94 | | ^1B3g | 3 | 1.5390380 | 41.87936 | 337779.800 | 85.91 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2188286 | 5.95463 | 48027.330 | 98.60 | | ^3B3g | 2 | 1.4375051 | 39.11650 | 315495.890 | 68.68 | | ^3B3g | 3 | 1.4977531 | 40.75593 | 328718.796 | 94.61 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3792074 | 37.53014 | 302701.022 | 95.02 | | ^1Au | 2 | 1.3860609 | 37.71664 | 304205.203 | 94.67 | | ^1Au | 3 | 1.5599808 | 42.44924 | 342376.204 | 1.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3427392 | 36.53779 | 294697.199 | 98.32 | | ^3Au | 2 | 1.3794285 | 37.53616 | 302749.558 | 97.83 | | ^3Au | 3 | 1.5594054 | 42.43358 | 342249.923 | 5.71 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1149676153 2 ^1Ag -197.6572906344 3 ^1Ag -197.6562307610 1 ^3Ag -198.2075431261 2 ^3Ag -197.7300727251 3 ^3Ag -197.6553929230 1 ^1B3u -198.9500731414 2 ^1B3u -197.6749181249 3 ^1B3u -197.5184770228 1 ^3B3u -198.9967564446 2 ^3B3u -197.7051290711 3 ^3B3u -197.5349138945 1 ^1B2u -198.9500731414 2 ^1B2u -197.6749181249 3 ^1B2u -197.5184770228 1 ^3B2u -198.9967564446 2 ^3B2u -197.7051290711 3 ^3B2u -197.5349138945 1 ^1B1g -197.6572906595 2 ^1B1g -197.6116646276 3 ^1B1g -197.6043653272 1 ^3B1g -197.6573917669 2 ^3B1g -197.6553926228 3 ^3B1g -197.6122475841 1 ^1B1u -198.5327738134 2 ^1B1u -197.9294168920 3 ^1B1u -197.7109769133 1 ^3B1u -198.8883835856 2 ^3B1u -198.0172623351 3 ^3B1u -197.8104888351 1 ^1B2g -198.8435911828 2 ^1B2g -197.6360687760 3 ^1B2g -197.5579991021 1 ^3B2g -198.8782085094 2 ^3B2g -197.6595320705 3 ^3B2g -197.5992840759 1 ^1B3g -198.8435911828 2 ^1B3g -197.6360687760 3 ^1B3g -197.5579991021 1 ^3B3g -198.8782085094 2 ^3B3g -197.6595320705 3 ^3B3g -197.5992840759 1 ^1Au -197.7178297784 2 ^1Au -197.7109762255 3 ^1Au -197.5370563454 1 ^3Au -197.7542978811 2 ^3Au -197.7176086318 3 ^3Au -197.5376317225 Total SCF energy: -198.6767791646 Total RSTAR energy: -199.0970371284 Total CCSD energy: -199.0987420273 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3887047 | 10.57719 | 85310.810 | 0.06 | | ^1Ag | 2 | 0.3942638 | 10.72846 | 86530.892 | 0.22 | | ^1Ag | 3 | 0.8135738 | 22.13847 | 178558.803 | 38.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8808592 | 23.96940 | 193326.248 | 98.31 | | ^3Ag | 2 | 1.3580216 | 36.95365 | 298051.297 | 99.16 | | ^3Ag | 3 | 1.4382824 | 39.13766 | 315666.504 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1399509 | 3.80826 | 30715.675 | 91.54 | | ^1B3u | 2 | 0.8323960 | 22.65065 | 182689.812 | 7.42 | | ^1B3u | 3 | 1.2799435 | 34.82903 | 280915.124 | 1.16 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0973277 | 2.64842 | 21360.962 | 98.28 | | ^3B3u | 2 | 0.7701527 | 20.95692 | 169028.985 | 16.31 | | ^3B3u | 3 | 1.2161860 | 33.09410 | 266921.963 | 3.02 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1399509 | 3.80826 | 30715.675 | 91.54 | | ^1B2u | 2 | 0.8323960 | 22.65065 | 182689.812 | 7.42 | | ^1B2u | 3 | 1.2799435 | 34.82903 | 280915.124 | 1.16 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0973277 | 2.64842 | 21360.962 | 98.28 | | ^3B2u | 2 | 0.7701527 | 20.95692 | 169028.985 | 16.31 | | ^3B2u | 3 | 1.2161860 | 33.09410 | 266921.963 | 3.02 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3887043 | 10.57718 | 85310.740 | 0.03 | | ^1B1g | 2 | 0.9086111 | 24.72457 | 199417.095 | 0.15 | | ^1B1g | 3 | 1.4941465 | 40.65780 | 327927.254 | 96.21 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.3792100 | 10.31883 | 83226.975 | 0.12 | | ^3B1g | 2 | 0.8265393 | 22.49128 | 181404.399 | 0.51 | | ^3B1g | 3 | 1.4382824 | 39.13766 | 315666.504 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5635282 | 15.33438 | 123680.135 | 94.46 | | ^1B1u | 2 | 0.8774562 | 23.87680 | 192579.363 | 0.16 | | ^1B1u | 3 | 0.9083591 | 24.71771 | 199361.767 | 7.68 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1994567 | 5.42749 | 43775.693 | 99.57 | | ^3B1u | 2 | 0.4189642 | 11.40060 | 91952.010 | 0.33 | | ^3B1u | 3 | 1.0636361 | 28.94301 | 233441.140 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2283855 | 6.21468 | 50124.812 | 84.64 | | ^1B2g | 2 | 0.7462129 | 20.30549 | 163774.800 | 15.03 | | ^1B2g | 3 | 1.2690509 | 34.53263 | 278524.477 | 1.39 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2078045 | 5.65465 | 45607.811 | 97.10 | | ^3B2g | 2 | 0.6661638 | 18.12724 | 146206.056 | 30.09 | | ^3B2g | 3 | 1.2915735 | 35.14550 | 283467.622 | 5.28 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2283855 | 6.21468 | 50124.812 | 84.64 | | ^1B3g | 2 | 0.7462129 | 20.30549 | 163774.800 | 15.03 | | ^1B3g | 3 | 1.2690509 | 34.53263 | 278524.477 | 1.39 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2078045 | 5.65465 | 45607.811 | 97.10 | | ^3B3g | 2 | 0.6661638 | 18.12724 | 146206.056 | 30.09 | | ^3B3g | 3 | 1.2915735 | 35.14550 | 283467.622 | 5.28 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.4145969 | 11.28175 | 90993.490 | 0.03 | | ^1Au | 2 | 0.8774562 | 23.87680 | 192579.369 | 0.16 | | ^1Au | 3 | 1.3961080 | 37.99003 | 306410.295 | 96.26 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4171079 | 11.35008 | 91544.595 | 0.13 | | ^3Au | 2 | 0.7886530 | 21.46034 | 173089.329 | 0.52 | | ^3Au | 3 | 1.3530342 | 36.81793 | 296956.678 | 98.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7100373724 2 ^1Ag -198.7044782703 3 ^1Ag -198.2851682524 1 ^3Ag -198.2178828216 2 ^3Ag -197.7407203817 3 ^3Ag -197.6604595942 1 ^1B3u -198.9587911112 2 ^1B3u -198.2663459910 3 ^1B3u -197.8187985326 1 ^3B3u -199.0014143238 2 ^3B3u -198.3285892984 3 ^3B3u -197.8825560654 1 ^1B2u -198.9587911112 2 ^1B2u -198.2663459910 3 ^1B2u -197.8187985326 1 ^3B2u -199.0014143238 2 ^3B2u -198.3285892984 3 ^3B2u -197.8825560654 1 ^1B1g -198.7100376938 2 ^1B1g -198.1901308805 3 ^1B1g -197.6045955047 1 ^3B1g -198.7195320225 2 ^3B1g -198.2722027602 3 ^3B1g -197.6604595942 1 ^1B1u -198.5352138613 2 ^1B1u -198.2212858772 3 ^1B1u -198.1903829718 1 ^3B1u -198.8992852911 2 ^3B1u -198.6797778403 3 ^3B1u -198.0351059198 1 ^1B2g -198.8703565757 2 ^1B2g -198.3525291249 3 ^1B2g -197.8296911210 1 ^3B2g -198.8909375504 2 ^3B2g -198.4325782149 3 ^3B2g -197.8071684945 1 ^1B3g -198.8703565757 2 ^1B3g -198.3525291249 3 ^1B3g -197.8296911210 1 ^3B3g -198.8909375504 2 ^3B3g -198.4325782149 3 ^3B3g -197.8071684945 1 ^1Au -198.6841451751 2 ^1Au -198.2212858510 3 ^1Au -197.7026339858 1 ^3Au -198.6816341558 2 ^3Au -198.3100890089 3 ^3Au -197.7457078344 Total SCF energy: -198.6767791646 Total RSTAR energy: -199.0987420273 Total CC3 energy: -199.1096214147 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2867409 | 7.80262 | 62932.358 | 0.05 | | ^1Ag | 2 | 0.2953814 | 8.03774 | 64828.723 | 0.17 | | ^1Ag | 3 | 0.7125036 | 19.38821 | 156376.463 | 18.83 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8804178 | 23.95739 | 193229.376 | 97.98 | | ^3Ag | 2 | 1.3523897 | 36.80039 | 296815.222 | 98.59 | | ^3Ag | 3 | 1.4313378 | 38.94868 | 314142.326 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1368618 | 3.72420 | 30037.702 | 89.05 | | ^1B3u | 2 | 0.7238536 | 19.69706 | 158867.511 | 8.71 | | ^1B3u | 3 | 1.1558655 | 31.45270 | 253683.146 | 0.85 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0972558 | 2.64646 | 21345.171 | 97.83 | | ^3B3u | 2 | 0.6590142 | 17.93269 | 144636.906 | 17.91 | | ^3B3u | 3 | 1.0840357 | 29.49811 | 237918.341 | 2.31 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1368618 | 3.72420 | 30037.702 | 89.05 | | ^1B2u | 2 | 0.7238536 | 19.69706 | 158867.511 | 8.71 | | ^1B2u | 3 | 1.1558655 | 31.45270 | 253683.146 | 0.85 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0972558 | 2.64646 | 21345.171 | 97.83 | | ^3B2u | 2 | 0.6590142 | 17.93269 | 144636.906 | 17.91 | | ^3B2u | 3 | 1.0840357 | 29.49811 | 237918.341 | 2.31 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2867410 | 7.80262 | 62932.368 | 0.02 | | ^1B1g | 2 | 0.7169766 | 19.50993 | 157358.180 | 0.06 | | ^1B1g | 3 | 1.4877608 | 40.48403 | 326525.741 | 93.84 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2730726 | 7.43068 | 59932.515 | 0.10 | | ^3B1g | 2 | 0.6380323 | 17.36174 | 140031.906 | 0.21 | | ^3B1g | 3 | 1.4313378 | 38.94868 | 314142.326 | 98.29 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5443718 | 14.81311 | 119475.804 | 92.81 | | ^1B1u | 2 | 0.6803792 | 18.51406 | 149325.983 | 0.06 | | ^1B1u | 3 | 0.7390265 | 20.10993 | 162197.557 | 5.01 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2031955 | 5.52923 | 44596.263 | 99.54 | | ^3B1u | 2 | 0.3228499 | 8.78519 | 70857.352 | 0.63 | | ^3B1u | 3 | 1.0562146 | 28.74106 | 231812.312 | 95.51 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2163482 | 5.88713 | 47482.943 | 77.91 | | ^1B2g | 2 | 0.6462357 | 17.58497 | 141832.346 | 19.77 | | ^1B2g | 3 | 1.1529313 | 31.37286 | 253039.178 | 0.97 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2017649 | 5.49030 | 44282.280 | 95.50 | | ^3B2g | 2 | 0.5596222 | 15.22810 | 122822.881 | 37.74 | | ^3B2g | 3 | 1.1708775 | 31.86120 | 256977.909 | 3.21 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2163482 | 5.88713 | 47482.943 | 77.91 | | ^1B3g | 2 | 0.6462357 | 17.58497 | 141832.346 | 19.77 | | ^1B3g | 3 | 1.1529313 | 31.37286 | 253039.178 | 0.97 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2017649 | 5.49030 | 44282.280 | 95.50 | | ^3B3g | 2 | 0.5596222 | 15.22810 | 122822.881 | 37.74 | | ^3B3g | 3 | 1.1708775 | 31.86120 | 256977.909 | 3.21 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3179076 | 8.65071 | 69772.646 | 0.03 | | ^1Au | 2 | 0.6803790 | 18.51406 | 149325.935 | 0.06 | | ^1Au | 3 | 1.3926966 | 37.89720 | 305661.579 | 94.94 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3206643 | 8.72572 | 70377.687 | 0.10 | | ^3Au | 2 | 0.5908979 | 16.07915 | 129687.106 | 0.21 | | ^3Au | 3 | 1.3492186 | 36.71411 | 296119.260 | 98.44 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8228804922 2 ^1Ag -198.8142400153 3 ^1Ag -198.3971178158 1 ^3Ag -198.2292035882 2 ^3Ag -197.7572317420 3 ^3Ag -197.6782836459 1 ^1B3u -198.9727595725 2 ^1B3u -198.3857677656 3 ^1B3u -197.9537559451 1 ^3B3u -199.0123656590 2 ^3B3u -198.4506071744 3 ^3B3u -198.0255856814 1 ^1B2u -198.9727595725 2 ^1B2u -198.3857677656 3 ^1B2u -197.9537559451 1 ^3B2u -199.0123656590 2 ^3B2u -198.4506071744 3 ^3B2u -198.0255856814 1 ^1B1g -198.8228804456 2 ^1B1g -198.3926447871 3 ^1B1g -197.6218606569 1 ^3B1g -198.8365487807 2 ^3B1g -198.4715890985 3 ^3B1g -197.6782836459 1 ^1B1u -198.5652495916 2 ^1B1u -198.4292421658 3 ^1B1u -198.3705949631 1 ^3B1u -198.9064258863 2 ^3B1u -198.7867715609 3 ^3B1u -198.0534067979 1 ^1B2g -198.8932732035 2 ^1B2g -198.4633856926 3 ^1B2g -197.9566900750 1 ^3B2g -198.9078564995 2 ^3B2g -198.5499991856 3 ^3B2g -197.9387438983 1 ^1B3g -198.8932732035 2 ^1B3g -198.4633856926 3 ^1B3g -197.9566900750 1 ^3B3g -198.9078564995 2 ^3B3g -198.5499991856 3 ^3B3g -197.9387438983 1 ^1Au -198.7917138438 2 ^1Au -198.4292423872 3 ^1Au -197.7169247741 1 ^3Au -198.7889570769 2 ^3Au -198.5187234750 3 ^3Au -197.7604027811 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2102.075 381.267 Date and time (Linux) : Wed Oct 9 09:58:16 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 35 minutes 2 seconds Total wall time used in DALTON: 6 minutes 21 seconds Date and time (Linux) : Wed Oct 9 09:58:16 2019 Host name : nazare014.cluster