************************************************************************ *************** 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 09:52:55 2019 Host name : nazare020.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 3.000 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 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 1.50000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- 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 1.5000000000 F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 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: 1.587532 0.000000 Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) between atoms 2 and 1, "F _2" and "F _1". Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 23.940426 0.000000 1.000000 0.000000 IC 23.940426 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 21109.86 MHz ( 0.704149 cm-1) @ Nuclear repulsion energy : 27.000000000000 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 -26.384509 -1.713452 -0.797572 Huckel EHT eigenvalues for symmetry : 2 -0.780948 Huckel EHT eigenvalues for symmetry : 3 -0.780948 Huckel EHT eigenvalues for symmetry : 5 -26.383495 -1.489650 -0.601723 Huckel EHT eigenvalues for symmetry : 6 -0.679052 Huckel EHT eigenvalues for symmetry : 7 -0.679052 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:52:55 2019 Host name : nazare020.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 -198.602669777 1.26D+00 -1.99D+02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.005199 @ MULPOP F _1 -0.00; F _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -198.652628378 2.37D-01 -5.00D-02 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.001647 @ MULPOP F _1 -0.00; F _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -198.655312111 6.30D-02 -2.68D-03 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002961 @ MULPOP F _1 -0.00; F _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -198.655611077 1.97D-02 -2.99D-04 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002424 @ MULPOP F _1 -0.00; F _2 -0.00; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -198.655632454 3.01D-03 -2.14D-05 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002590 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 6 -198.655632914 1.92D-04 -4.60D-07 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002571 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 7 -198.655632916 2.40D-05 -2.28D-09 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002572 @ MULPOP F _1 0.00; F _2 0.00; ----------------------------------------------------------------------------- @ 8 -198.655632916 1.78D-06 -4.02D-11 3 1 1 0 2 1 1 0 Virial theorem: -V/T = 2.002572 @ MULPOP F _1 -0.00; F _2 -0.00; ----------------------------------------------------------------------------- @ 9 -198.655632916 2.80D-07 -1.71D-13 3 1 1 0 2 1 1 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -198.655632915836 2.80D-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 -26.44656256 -1.69854434 -0.68308869 1.49366476 1.64617093 3.64226390 3.89839662 7.61038282 2 B3u -0.77735981 1.28795370 3.80978734 3 B2u -0.77735981 1.28795370 3.80978734 4 B1g 3.89839662 5 B1u -26.44639443 -1.53579807 -0.01339472 1.38310278 2.11914733 3.91294245 4.55288016 7.83655937 6 B2g -0.68818568 1.49501396 3.99828463 7 B3g -0.68818568 1.49501396 3.99828463 8 Au 3.91294245 E(LUMO) : -0.01339472 au (symmetry 5) - E(HOMO) : -0.68308869 au (symmetry 1) ------------------------------------------ gap : 0.66969397 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: -198.655632915836 @ Nuclear repulsion: 27.000000000000 @ Electronic energy: -225.655632915836 @ Final gradient norm: 0.000000280176 Date and time (Linux) : Wed Oct 9 09:52:55 2019 Host name : nazare020.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 -0.0006 0.0082 -0.3386 0.1491 -0.0122 0.0000 2 F :s 0.0015 0.6820 0.1515 -1.5042 0.7275 -0.0084 0.0000 3 F :s 0.0000 -0.0127 0.0070 1.9404 -0.7391 0.0912 -0.0000 4 F :pz -0.0008 -0.0559 0.6254 -0.3962 -0.9534 -0.0099 -0.0000 5 F :pz 0.0005 0.0022 0.0258 0.5284 0.9987 -0.0347 0.0000 6 F :dxx -0.0004 -0.0019 0.0039 -0.0877 0.0288 0.1830 -0.3534 7 F :dyy -0.0004 -0.0019 0.0039 -0.0877 0.0288 0.1830 0.3534 8 F :dzz -0.0006 0.0025 -0.0104 -0.0777 0.0381 -0.4216 0.0000 Orbital 8 1 F :s 0.3923 2 F :s 2.8637 3 F :s -0.8898 4 F :pz 0.0411 5 F :pz -0.0188 6 F :dxx -0.5715 7 F :dyy -0.5715 8 F :dzz -0.5663 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.6900 -0.9374 -0.0418 2 F :px -0.0075 1.0934 0.0755 3 F :dxz -0.0064 -0.0170 0.7048 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.6900 -0.9374 -0.0418 2 F :py -0.0075 1.0934 0.0755 3 F :dyz -0.0064 -0.0170 0.7048 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 F :dxy 0.7069 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 F :s 0.7074 0.0027 -0.0036 -0.1347 0.4520 0.0000 0.1889 2 F :s 0.0018 0.7342 -0.1692 -0.6805 1.7839 0.0000 0.7718 3 F :s -0.0009 0.0014 -0.0624 0.6349 -2.7440 -0.0000 -1.0794 4 F :pz -0.0006 0.0606 0.7179 -0.8430 -0.4094 0.0000 -0.1828 5 F :pz 0.0010 -0.0117 0.1541 1.2736 1.0918 0.0000 0.5905 6 F :dxx -0.0003 -0.0003 -0.0015 -0.0364 0.0664 0.3537 0.2108 7 F :dyy -0.0003 -0.0003 -0.0015 -0.0364 0.0664 -0.3537 0.2108 8 F :dzz -0.0006 -0.0025 0.0038 -0.0282 0.1644 -0.0000 -0.4240 Orbital 8 1 F :s 0.3108 2 F :s 2.6164 3 F :s -0.3080 4 F :pz 0.0663 5 F :pz -0.3267 6 F :dxx -0.6217 7 F :dyy -0.6217 8 F :dzz -0.5335 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 F :px 0.7363 -0.9283 0.0752 2 F :px -0.0045 1.2834 -0.1302 3 F :dxz -0.0006 0.0295 0.7111 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 F :py 0.7363 -0.9283 0.0752 2 F :py -0.0045 1.2834 -0.1302 3 F :dyz -0.0006 0.0295 0.7111 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 F :dxy 0.7073 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 09:52:55 2019 Host name : nazare020.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 : -199.0811782463499924 Iter. 1: Coupled cluster CC2 energy : -199.0812257760386785 Iter. 2: Coupled cluster CC2 energy : -199.0881465050357804 Iter. 3: Coupled cluster CC2 energy : -199.0896953670276162 Iter. 4: Coupled cluster CC2 energy : -199.0896913734992211 Iter. 5: Coupled cluster CC2 energy : -199.0896955280016982 Iter. 6: Coupled cluster CC2 energy : -199.0896962412061555 Iter. 7: Coupled cluster CC2 energy : -199.0896964870417207 Iter. 8: Coupled cluster CC2 energy : -199.0896964134658162 Iter. 9: Coupled cluster CC2 energy : -199.0896964104190090 CC2 energy converged to within 0.10D-07 is -199.089696410419 Final 2-norm of the CC vector function: 4.14115258D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6556329158 Total MP2 energy: -199.0811782463 Total CC2 energy: -199.0896964104 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no.818 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 0.9460550474 25.7434673783 2 1.3083329679 35.6015510630 3 1.3486019333 36.6973253534 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.143641363029957 @@ 1 2 -197.781363442558160 @@ 1 3 -197.741094477117429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1787 % Double Excitation Contribution : 13.8213 % ||T1||/||T2|| : 2.4970 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 | | -0.922266 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | 1358 | -0.209995 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.257207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.185665 Printed all double excitations greater than 0.074354 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.8311 % Double Excitation Contribution : 67.1689 % ||T1||/||T2|| : 0.6991 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 | | 0.410291 | | 5 5 | 1 2 | 26 | | -0.374260 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | 0.784936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.114597 Printed all double excitations greater than 0.163913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6737 % Double Excitation Contribution : 99.3263 % ||T1||/||T2|| : 0.0824 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 | | 0.057425 | | 7 7 | 1 1 | 34 | | -0.057425 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.704588 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.704588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.016415 Printed all double excitations greater than 0.199325 -------------------------- 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 0.8644665367 23.5233310662 2 1.3480168632 36.6814047853 3 1.4157537768 38.5246199660 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.225229873741711 @@ 1 2 -197.741679547245809 @@ 1 3 -197.673942633661881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7306 % Double Excitation Contribution (+/-): 0.2289 % / 1.0405 % ||T1||/||T2|| : 8.8193 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 | | 0.986893 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.063181 | | 1 5 5 1 | 2 1 2 3 | 29 13 | (-) 1692 | -0.025493 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022533 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1155 % Double Excitation Contribution (+/-): 0.3447 % / 0.5397 % ||T1||/||T2|| : 10.5859 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 | | 0.630503 | | 3 3 | 1 1 | 18 | | 0.630503 | | 6 6 | 1 1 | 32 | | 0.289027 | | 7 7 | 1 1 | 34 | | 0.289027 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.032966 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | -0.032966 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.042612 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.042612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199114 Printed all double excitations greater than 0.018809 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1316 % Double Excitation Contribution (+/-): 0.7690 % / 1.0994 % ||T1||/||T2|| : 7.2472 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 | | 0.682017 | | 3 3 | 1 1 | 18 | | -0.682017 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (+) 771 | -0.050945 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (+) 1064 | 0.050945 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.056599 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.056599 | | 3 2 7 6 | 1 1 1 1 | 35 33 | (-) 1901 | -0.027929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027338 ******************************************************************************* -------------------------- 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 0.1122306168 3.0539504333 2 1.4107232100 38.3877312810 3 1.4586249238 39.6912032204 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.977465793638856 @@ 2 2 -197.678973200427237 @@ 2 3 -197.631071486593868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3612 % Double Excitation Contribution : 5.6388 % ||T1||/||T2|| : 4.0907 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 | | 0.968509 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.191742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5205 % Double Excitation Contribution : 64.4795 % ||T1||/||T2|| : 0.7422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 8 | | 0.335151 | | 5 6 | 1 1 | 17 | | -0.122954 | | 5 6 | 2 1 | 18 | | 0.474994 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.795032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.119198 Printed all double excitations greater than 0.160598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8547 % Double Excitation Contribution : 24.1453 % ||T1||/||T2|| : 1.7725 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 | | 0.844283 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | 1369 | 0.168633 | | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | -0.404718 | | 6 1 1 5 | 2 1 2 2 | 4 28 | 1729 | -0.118557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.174189 Printed all double excitations greater than 0.098276 ******************************************************************************* -------------------------- 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 0.0699944473 1.9046457981 2 1.3876072717 37.7587146024 3 1.4308195813 38.9345813620 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.019701963118592 @@ 2 2 -197.702089138731310 @@ 2 3 -197.658876829116451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6092 % Double Excitation Contribution (+/-): 0.2576 % / 1.1332 % ||T1||/||T2|| : 8.4203 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 | | 0.988956 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.079941 | | 1 5 6 1 | 2 5 1 2 | 19 11 | (-) 1353 | 0.027637 | | 2 1 5 5 | 2 2 2 2 | 17 29 | (-) 1765 | -0.025155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8332 % Double Excitation Contribution (+/-): 0.3294 % / 25.8374 % ||T1||/||T2|| : 1.6798 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 | | 0.463983 | | 5 6 | 2 1 | 18 | | 0.703978 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.502137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.171853 Printed all double excitations greater than 0.102307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8503 % Double Excitation Contribution (+/-): 0.9795 % / 9.1701 % ||T1||/||T2|| : 2.9753 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 | | -0.217188 | | 5 6 | 2 1 | 18 | | 0.881648 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 6 6 1 2 | 12 12 | (+) 1369 | 0.071329 | | 5 5 2 1 | 6 6 1 2 | 12 12 | (-) 1369 | -0.078352 | | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | 0.273244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.189579 Printed all double excitations greater than 0.063717 ******************************************************************************* -------------------------- 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 0.1122306168 3.0539504333 2 1.4107232100 38.3877312810 3 1.4586249238 39.6912032204 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.977465793638856 @@ 3 2 -197.678973200427237 @@ 3 3 -197.631071486593868 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3612 % Double Excitation Contribution : 5.6388 % ||T1||/||T2|| : 4.0907 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 | | 0.968509 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.191742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194279 Printed all double excitations greater than 0.047492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5205 % Double Excitation Contribution : 64.4795 % ||T1||/||T2|| : 0.7422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.335151 | | 5 7 | 1 1 | 18 | | -0.122954 | | 5 7 | 2 1 | 19 | | 0.474994 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.795032 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.119198 Printed all double excitations greater than 0.160598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8547 % Double Excitation Contribution : 24.1453 % ||T1||/||T2|| : 1.7725 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 | | 0.844283 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | 1405 | 0.168633 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | -0.404718 | | 3 1 5 5 | 2 2 2 2 | 17 29 | 1765 | -0.118557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.174189 Printed all double excitations greater than 0.098276 ******************************************************************************* -------------------------- 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 0.0699944473 1.9046457981 2 1.3876072717 37.7587146024 3 1.4308195813 38.9345813620 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.019701963118592 @@ 3 2 -197.702089138731310 @@ 3 3 -197.658876829116423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6092 % Double Excitation Contribution (+/-): 0.2576 % / 1.1332 % ||T1||/||T2|| : 8.4203 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 | | 0.988956 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.079941 | | 5 5 3 1 | 4 1 1 3 | 11 13 | (-) 1391 | 0.027637 | | 8 1 2 5 | 1 4 1 2 | 7 31 | (-) 1801 | -0.025155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198604 Printed all double excitations greater than 0.023586 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8332 % Double Excitation Contribution (+/-): 0.3294 % / 25.8374 % ||T1||/||T2|| : 1.6798 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 | | 0.463983 | | 5 7 | 2 1 | 19 | | 0.703978 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.502137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.171853 Printed all double excitations greater than 0.102307 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8503 % Double Excitation Contribution (+/-): 0.9795 % / 9.1701 % ||T1||/||T2|| : 2.9753 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 | | -0.217188 | | 5 7 | 2 1 | 19 | | 0.881648 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 2 1 3 | 2 14 | (+) 1405 | 0.071329 | | 7 5 1 1 | 2 2 1 3 | 2 14 | (-) 1405 | -0.078352 | | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | 0.273244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.189579 Printed all double excitations greater than 0.063717 ******************************************************************************* -------------------------- 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 1.3486019234 36.6973250831 2 1.4521516992 39.5150578174 3 1.4567380380 39.6398584441 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.741094487048116 @@ 4 2 -197.637544711243862 @@ 4 3 -197.632958372463918 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3380 % Double Excitation Contribution : 99.6620 % ||T1||/||T2|| : 0.0582 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 | | 0.040678 | | 7 6 | 1 1 | 10 | | 0.040678 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.998210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.011628 Printed all double excitations greater than 0.199662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.5151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9734 % Double Excitation Contribution : 7.0266 % ||T1||/||T2|| : 3.6375 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 | | -0.681821 | | 3 2 | 1 1 | 4 | | 0.681778 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.080705 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | 0.080710 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.139929 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.139920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.192845 Printed all double excitations greater than 0.053015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1097 % Double Excitation Contribution : 10.8903 % ||T1||/||T2|| : 2.8605 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 | | 0.665989 | | 3 2 | 1 1 | 4 | | 0.665951 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.179920 | | 7 5 2 1 | 1 4 1 2 | 4 10 | 1634 | -0.087056 | | 3 5 6 1 | 2 3 1 3 | 11 15 | 1706 | -0.087060 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | 0.144461 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.144455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.188796 Printed all double excitations greater than 0.066001 ******************************************************************************* -------------------------- 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 1.3485791639 36.6967057675 2 1.4157542133 38.5246318449 3 1.4503764828 39.4667517228 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.741117246479718 @@ 4 2 -197.673942197120084 @@ 4 3 -197.639319927611467 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.6967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4222 % Double Excitation Contribution (+/-): 0.0129 % / 98.5649 % ||T1||/||T2|| : 0.1201 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 | | -0.083182 | | 7 6 | 1 1 | 10 | | 0.083183 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.992710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.023851 Printed all double excitations greater than 0.198573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1317 % Double Excitation Contribution (+/-): 0.7690 % / 1.0994 % ||T1||/||T2|| : 7.2473 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 | | 0.682006 | | 3 2 | 1 1 | 4 | | 0.682026 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.050945 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | -0.050943 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.056596 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.056600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.198123 Printed all double excitations greater than 0.027337 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1265 % Double Excitation Contribution (+/-): 1.3206 % / 2.5529 % ||T1||/||T2|| : 4.9816 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 | | -0.693313 | | 3 2 | 1 1 | 4 | | 0.693206 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (+) 109 | -0.064591 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (+) 396 | 0.064589 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.085933 | | 7 5 2 1 | 1 4 1 2 | 4 10 | (-) 1634 | 0.040929 | | 3 5 6 1 | 2 3 1 3 | 11 15 | (-) 1706 | -0.040928 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | 0.070970 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.070974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.196088 Printed all double excitations greater than 0.039362 ******************************************************************************* -------------------------- 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 0.5238908781 14.2557959683 2 1.0858621705 29.5478127195 3 1.3795100551 37.5383781313 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.565805532310407 @@ 5 2 -198.003834239955950 @@ 5 3 -197.710186355302767 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0879 % Double Excitation Contribution : 2.9121 % ||T1||/||T2|| : 5.7741 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 | | 0.958994 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.082707 | | 6 1 2 1 | 2 2 1 2 | 20 7 | 236 | 0.055211 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.061273 | | 3 1 7 1 | 1 3 1 3 | 35 13 | 467 | -0.034883 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.041979 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.041979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.197066 Printed all double excitations greater than 0.034129 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9172 % Double Excitation Contribution : 13.0828 % ||T1||/||T2|| : 2.5775 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 | | 0.918721 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.292200 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.097130 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.097130 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.186459 Printed all double excitations greater than 0.072340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5891 % Double Excitation Contribution : 8.4109 % ||T1||/||T2|| : 3.2999 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 | | -0.676675 | | 3 7 | 1 1 | 35 | | 0.676675 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | 436 | -0.121181 | | 5 1 1 1 | 6 3 1 3 | 6 13 | 438 | 0.121181 | | 6 1 2 1 | 2 3 1 3 | 20 13 | 452 | 0.080350 | | 7 1 3 1 | 2 3 1 3 | 22 13 | 454 | -0.080350 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | -0.110447 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.110447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.191404 Printed all double excitations greater than 0.058003 ******************************************************************************* -------------------------- 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 0.1428606453 3.8874359076 2 1.0084742564 27.4419804571 3 1.2845917539 34.9555197670 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.946835765124661 @@ 5 2 -198.081222154004678 @@ 5 3 -197.805104656568830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6224 % Double Excitation Contribution (+/-): 0.0950 % / 0.2826 % ||T1||/||T2|| : 16.2429 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 | | 0.993500 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | 0.013965 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.022187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199622 Printed all double excitations greater than 0.012290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6626 % Double Excitation Contribution (+/-): 0.2230 % / 1.1144 % ||T1||/||T2|| : 8.5891 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 | | -0.984027 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.067508 | | 1 1 5 1 | 4 2 2 3 | 31 12 | (-) 427 | -0.025295 | | 1 6 5 6 | 3 1 2 1 | 30 32 | (-) 1146 | 0.024880 | | 1 7 5 7 | 1 1 2 1 | 28 34 | (-) 1216 | 0.024880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023129 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5834 % Double Excitation Contribution (+/-): 0.5773 % / 0.8393 % ||T1||/||T2|| : 8.3422 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 | | 0.670625 | | 3 7 | 1 1 | 35 | | 0.670625 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 3 1 3 | 4 13 | (-) 436 | 0.047849 | | 5 1 1 1 | 6 3 1 3 | 6 13 | (-) 438 | 0.047849 | | 6 1 2 1 | 2 3 1 3 | 20 13 | (+) 452 | -0.025789 | | 7 1 3 1 | 2 3 1 3 | 22 13 | (+) 454 | -0.025789 | | 6 1 1 2 | 1 1 3 1 | 5 7 | (+) 1403 | -0.040183 | | 7 1 1 3 | 1 1 3 1 | 5 8 | (+) 1955 | -0.040183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198578 Printed all double excitations greater than 0.023804 ******************************************************************************* -------------------------- 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 0.1911967278 5.2027276192 2 1.3385994466 36.4251438440 3 1.5278329824 41.5744502935 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.898499682641443 @@ 6 2 -197.751096963845299 @@ 6 3 -197.561863427989692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9259 % Double Excitation Contribution : 7.0741 % ||T1||/||T2|| : 3.6244 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 | | 0.961357 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.222325 | | 2 5 6 6 | 1 5 1 1 | 33 21 | 753 | -0.055207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.192796 Printed all double excitations greater than 0.053194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6434 % Double Excitation Contribution : 80.3566 % ||T1||/||T2|| : 0.4944 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 | | 0.376929 | | 5 2 | 1 1 | 7 | | -0.192365 | | 5 2 | 2 1 | 8 | | 0.123788 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.894350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.088642 Printed all double excitations greater than 0.179284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6630 % Double Excitation Contribution : 11.3370 % ||T1||/||T2|| : 2.7965 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 | | 0.925363 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 3 1 1 | 6 9 | 294 | 0.216621 | | 1 1 5 2 | 4 2 2 1 | 31 8 | 283 | -0.150199 | | 1 1 5 2 | 5 2 2 1 | 32 8 | 284 | -0.082979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.188322 Printed all double excitations greater than 0.067341 ******************************************************************************* -------------------------- 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 0.1598873982 4.3507574220 2 1.3144165407 35.7670935000 3 1.4944137119 40.6650656829 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.929809012244846 @@ 6 2 -197.775279869752637 @@ 6 3 -197.595282698527086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4040 % Double Excitation Contribution (+/-): 0.2472 % / 1.3488 % ||T1||/||T2|| : 7.8523 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 | | 0.988150 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.091204 | | 2 5 6 6 | 1 5 1 1 | 33 21 | (-) 753 | -0.027763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3301 % Double Excitation Contribution (+/-): 0.1387 % / 51.5312 % ||T1||/||T2|| : 0.9671 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 | | 0.624980 | | 5 2 | 1 1 | 7 | | -0.228613 | | 5 2 | 2 1 | 8 | | 0.188488 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.715766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.139040 Printed all double excitations greater than 0.143764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4617 % Double Excitation Contribution (+/-): 0.4225 % / 1.1158 % ||T1||/||T2|| : 8.0004 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 | | 0.504049 | | 5 2 | 2 1 | 8 | | 0.841439 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | -0.050888 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (+) 294 | 0.046668 | | 5 1 1 2 | 6 3 1 1 | 6 9 | (-) 294 | 0.045354 | | 1 1 5 2 | 5 2 2 1 | 32 8 | (-) 284 | -0.032277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024806 ******************************************************************************* -------------------------- 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 0.1911967278 5.2027276192 2 1.3385994466 36.4251438440 3 1.5278329824 41.5744502935 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.898499682641443 @@ 7 2 -197.751096963845299 @@ 7 3 -197.561863427989692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9259 % Double Excitation Contribution : 7.0741 % ||T1||/||T2|| : 3.6244 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 | | 0.961357 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.222325 | | 5 5 1 7 | 2 6 2 1 | 8 23 | 800 | -0.055207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.192796 Printed all double excitations greater than 0.053194 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6434 % Double Excitation Contribution : 80.3566 % ||T1||/||T2|| : 0.4944 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 | | 0.376929 | | 5 3 | 1 1 | 8 | | -0.192365 | | 5 3 | 2 1 | 9 | | 0.123788 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.894350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.088642 Printed all double excitations greater than 0.179284 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6630 % Double Excitation Contribution : 11.3370 % ||T1||/||T2|| : 2.7965 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 | | 0.925363 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 2 2 1 | 7 9 | 295 | 0.216621 | | 1 1 5 3 | 5 1 2 1 | 32 8 | 284 | -0.150199 | | 2 1 6 3 | 1 1 1 1 | 33 8 | 285 | -0.082979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.188322 Printed all double excitations greater than 0.067341 ******************************************************************************* -------------------------- 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 0.1598873982 4.3507574220 2 1.3144165407 35.7670935000 3 1.4944137119 40.6650656829 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.929809012244874 @@ 7 2 -197.775279869752637 @@ 7 3 -197.595282698527086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4040 % Double Excitation Contribution (+/-): 0.2472 % / 1.3488 % ||T1||/||T2|| : 7.8523 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 | | 0.988150 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.091204 | | 5 5 1 7 | 2 6 2 1 | 8 23 | (-) 800 | -0.027763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025266 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3301 % Double Excitation Contribution (+/-): 0.1387 % / 51.5312 % ||T1||/||T2|| : 0.9671 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 | | 0.624980 | | 5 3 | 1 1 | 8 | | -0.228613 | | 5 3 | 2 1 | 9 | | 0.188488 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.715766 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.139040 Printed all double excitations greater than 0.143764 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4617 % Double Excitation Contribution (+/-): 0.4225 % / 1.1158 % ||T1||/||T2|| : 8.0004 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 | | 0.504049 | | 5 3 | 2 1 | 9 | | 0.841439 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | -0.050888 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (+) 295 | 0.046668 | | 5 1 1 3 | 1 2 2 1 | 7 9 | (-) 295 | 0.045354 | | 2 1 6 3 | 1 1 1 1 | 33 8 | (-) 285 | -0.032277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198456 Printed all double excitations greater than 0.024806 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.637 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 1.3732243099 37.3673343033 2 1.3795122755 37.5384385500 3 1.4395112486 39.1710936593 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.716472100513641 @@ 8 2 -197.710184134957188 @@ 8 3 -197.650185161853699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3636 % Double Excitation Contribution : 7.6364 % ||T1||/||T2|| : 3.4778 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 | | -0.679210 | | 3 6 | 1 1 | 10 | | 0.679409 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.119594 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.119559 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.078439 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.078415 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.097302 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.097331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.192212 Printed all double excitations greater than 0.055268 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5891 % Double Excitation Contribution : 8.4109 % ||T1||/||T2|| : 3.2999 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 | | 0.676589 | | 3 6 | 1 1 | 10 | | 0.676761 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.121190 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | 0.121163 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.080359 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | -0.080339 | | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | 0.110438 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.110465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.191404 Printed all double excitations greater than 0.058003 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1502 % Double Excitation Contribution : 97.8498 % ||T1||/||T2|| : 0.1482 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 | | 0.098413 | | 3 6 | 1 1 | 10 | | -0.098567 | | 6 3 | 1 1 | 6 | | 0.032013 | | 7 2 | 1 1 | 4 | | -0.031963 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.698667 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.699719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.029327 Printed all double excitations greater than 0.197838 ******************************************************************************* -------------------------- 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 1.3395360491 36.4506300944 2 1.3734270438 37.3728509735 3 1.4387600338 39.1506520648 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.750160361346644 @@ 8 2 -197.716269366607747 @@ 8 3 -197.650936376652623 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7904 % Double Excitation Contribution (+/-): 0.8585 % / 1.3511 % ||T1||/||T2|| : 6.6525 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 | | 0.693286 | | 3 6 | 1 1 | 10 | | 0.693277 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.054968 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.054968 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.032078 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.033321 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | -0.032079 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | -0.033323 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.050412 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.050414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197778 Printed all double excitations greater than 0.029730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8548 % Double Excitation Contribution (+/-): 1.0936 % / 2.0516 % ||T1||/||T2|| : 5.5493 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 | | -0.695439 | | 3 6 | 1 1 | 10 | | 0.695453 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.060842 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | -0.060841 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (+) 166 | -0.037895 | | 7 3 3 2 | 2 2 1 1 | 22 5 | (-) 166 | -0.039662 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (+) 168 | 0.037896 | | 1 3 5 2 | 2 2 1 1 | 24 5 | (-) 168 | 0.039663 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.055984 | | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | -0.052835 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | 0.055983 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.052836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196830 Printed all double excitations greater than 0.035470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9497 % Double Excitation Contribution (+/-): 0.0049 % / 96.0455 % ||T1||/||T2|| : 0.2028 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 | | -0.110436 | | 3 6 | 1 1 | 10 | | -0.110433 | | 6 3 | 1 1 | 6 | | -0.086259 | | 7 2 | 1 1 | 4 | | -0.086261 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.692956 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.692936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.039747 Printed all double excitations greater than 0.196011 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 : -199.0896964104190090 Iter. 1: Coupled cluster CCSD energy : -199.0758741559271812 Iter. 2: Coupled cluster CCSD energy : -199.0855642435966217 Iter. 3: Coupled cluster CCSD energy : -199.0902712123006495 Iter. 4: Coupled cluster CCSD energy : -199.0908364324197066 Iter. 5: Coupled cluster CCSD energy : -199.0909624377879084 Iter. 6: Coupled cluster CCSD energy : -199.0909091136025779 Iter. 7: Coupled cluster CCSD energy : -199.0909236138135725 Iter. 8: Coupled cluster CCSD energy : -199.0909149550865607 Iter. 9: Coupled cluster CCSD energy : -199.0909132010341693 Iter. 10: Coupled cluster CCSD energy : -199.0909132694292225 Iter. 11: Coupled cluster CCSD energy : -199.0909128123704193 Iter. 12: Coupled cluster CCSD energy : -199.0909128693230628 Iter. 13: Coupled cluster CCSD energy : -199.0909128121592460 Iter. 14: Coupled cluster CCSD energy : -199.0909128285025247 Iter. 15: Coupled cluster CCSD energy : -199.0909128425693382 Iter. 16: Coupled cluster CCSD energy : -199.0909128567735422 Iter. 17: Coupled cluster CCSD energy : -199.0909128569523716 CCSD energy converged to within 0.10D-07 is -199.090912856952 Final 2-norm of the CC vector function: 1.01861976D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6556329158 Total RSTAR energy: -199.0896964104 Total CCSD energy: -199.0909128570 +--------------------------------------------+ ! 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 0.3040741590 8.2742787690 2 0.3080071857 8.3813018696 3 0.7213643265 19.6293218432 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.786838697948070 @@ 1 2 -198.782905671249040 @@ 1 3 -198.369548530472372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0445 % Double Excitation Contribution : 99.9555 % ||T1||/||T2|| : 0.0211 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 | | -0.007980 | | 3 3 | 1 1 | 18 | | 0.007980 | | 6 6 | 1 1 | 32 | | 0.011398 | | 6 6 | 2 1 | 33 | | 0.004657 | | 7 7 | 1 1 | 34 | | -0.011398 | | 7 7 | 2 1 | 35 | | -0.004657 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.577335 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.577335 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.395705 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.395705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.004218 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1124 % Double Excitation Contribution : 99.8876 % ||T1||/||T2|| : 0.0335 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 | | 0.008356 | | 3 3 | 1 1 | 18 | | 0.008356 | | 5 5 | 1 2 | 26 | | 0.025551 | | 6 6 | 1 1 | 32 | | -0.011452 | | 7 7 | 1 1 | 34 | | -0.011452 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.569930 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.569930 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.405452 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.405452 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.006706 Printed all double excitations greater than 0.199888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.2963 % Double Excitation Contribution : 77.7037 % ||T1||/||T2|| : 0.5357 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 | | -0.140714 | | 5 5 | 1 2 | 26 | | -0.446649 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.802752 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.177943 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.177943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.094438 Printed all double excitations greater than 0.176299 -------------------------- 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 0.8561370347 23.2966737863 2 1.3417501355 36.5108784512 3 1.4199932064 38.6399807161 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.234775822300207 @@ 1 2 -197.749162721439063 @@ 1 3 -197.670919650508694 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9524 % Double Excitation Contribution (+/-): 0.1254 % / 1.9222 % ||T1||/||T2|| : 6.9165 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 | | 0.982801 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.104227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7118 % Double Excitation Contribution (+/-): 0.1253 % / 1.1629 % ||T1||/||T2|| : 8.7537 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.595627 | | 3 3 | 1 1 | 18 | | 0.595627 | | 6 6 | 1 1 | 32 | | 0.352319 | | 7 7 | 1 1 | 34 | | 0.352319 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.044128 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.044128 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.041253 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.037979 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | -0.037979 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.027030 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | 0.027030 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198708 Printed all double excitations greater than 0.022700 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6044 % Double Excitation Contribution (+/-): 0.1565 % / 1.2391 % ||T1||/||T2|| : 8.4055 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 | | 0.635888 | | 3 3 | 1 1 | 18 | | -0.635888 | | 6 6 | 1 1 | 32 | | 0.297542 | | 7 7 | 1 1 | 34 | | -0.297542 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.046143 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | -0.046143 | | 2 5 6 1 | 1 1 1 3 | 33 13 | (-) 1814 | -0.045713 | | 3 5 7 1 | 1 1 1 3 | 35 13 | (-) 1881 | 0.045713 | | 5 6 2 1 | 1 1 1 3 | 7 5 | (-) 1965 | 0.025091 | | 5 7 3 1 | 1 1 1 3 | 8 5 | (-) 2248 | -0.025091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023627 ******************************************************************************* -------------------------- 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 0.1025324976 2.7900511857 2 0.7264466343 19.7676184740 3 1.1836777670 32.2095104976 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.988380359371803 @@ 2 2 -198.364466222652823 @@ 2 3 -197.907235089990621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7679 % Double Excitation Contribution : 11.2321 % ||T1||/||T2|| : 2.8112 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 | | 0.939407 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.307979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.188433 Printed all double excitations greater than 0.067029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5213 % Double Excitation Contribution : 89.4787 % ||T1||/||T2|| : 0.3429 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 | | 0.097461 | | 5 6 | 1 1 | 17 | | -0.304192 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.913061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.064873 Printed all double excitations greater than 0.189186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8241 % Double Excitation Contribution : 99.1759 % ||T1||/||T2|| : 0.0912 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 | | -0.018545 | | 1 2 | 2 1 | 8 | | 0.061793 | | 5 6 | 1 1 | 17 | | -0.041981 | | 5 6 | 3 1 | 19 | | -0.039200 | | 5 6 | 5 1 | 21 | | 0.019185 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.787253 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.583820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.018156 Printed all double excitations greater than 0.199174 ******************************************************************************* -------------------------- 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 0.0666056793 1.8124327295 2 0.6572424118 17.8844757865 3 1.1379105353 30.9641207739 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.024307177672341 @@ 2 2 -198.433670445156395 @@ 2 3 -197.953002321604231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7698 % Double Excitation Contribution (+/-): 0.1259 % / 2.1043 % ||T1||/||T2|| : 6.6211 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 | | 0.984607 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.126173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.4615 % Double Excitation Contribution (+/-): 1.4390 % / 76.0995 % ||T1||/||T2|| : 0.5382 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 | | 0.184798 | | 5 6 | 1 1 | 17 | | -0.426148 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.846669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.094787 Printed all double excitations greater than 0.176112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3262 % Double Excitation Contribution (+/-): 0.4631 % / 97.2107 % ||T1||/||T2|| : 0.1543 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 | | 0.092728 | | 5 6 | 1 1 | 17 | | -0.069791 | | 5 6 | 3 1 | 19 | | -0.080087 | | 5 6 | 5 1 | 21 | | 0.041504 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.859109 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.456649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.030504 Printed all double excitations greater than 0.197660 ******************************************************************************* -------------------------- 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 0.1025324976 2.7900511857 2 0.7264466343 19.7676184740 3 1.1836777670 32.2095104976 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.988380359371803 @@ 3 2 -198.364466222652823 @@ 3 3 -197.907235089990621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7679 % Double Excitation Contribution : 11.2321 % ||T1||/||T2|| : 2.8112 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 | | 0.939407 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.307979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.188433 Printed all double excitations greater than 0.067029 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5213 % Double Excitation Contribution : 89.4787 % ||T1||/||T2|| : 0.3429 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 | | 0.097461 | | 5 7 | 1 1 | 18 | | -0.304192 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.913061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.064873 Printed all double excitations greater than 0.189186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.2095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8241 % Double Excitation Contribution : 99.1759 % ||T1||/||T2|| : 0.0912 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 | | -0.018545 | | 1 3 | 2 1 | 9 | | 0.061793 | | 5 7 | 1 1 | 18 | | -0.041981 | | 5 7 | 3 1 | 20 | | -0.039200 | | 5 7 | 5 1 | 22 | | 0.019185 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.787253 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.583820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.018156 Printed all double excitations greater than 0.199174 ******************************************************************************* -------------------------- 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 0.0666056793 1.8124327295 2 0.6572424118 17.8844757865 3 1.1379105353 30.9641207739 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.024307177672313 @@ 3 2 -198.433670445156395 @@ 3 3 -197.953002321604231 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7698 % Double Excitation Contribution (+/-): 0.1259 % / 2.1043 % ||T1||/||T2|| : 6.6211 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 | | 0.984607 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.126173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197757 Printed all double excitations greater than 0.029868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.4615 % Double Excitation Contribution (+/-): 1.4390 % / 76.0995 % ||T1||/||T2|| : 0.5382 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 | | 0.184798 | | 5 7 | 1 1 | 18 | | -0.426148 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.846669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.094787 Printed all double excitations greater than 0.176112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3262 % Double Excitation Contribution (+/-): 0.4631 % / 97.2107 % ||T1||/||T2|| : 0.1543 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 | | 0.092728 | | 5 7 | 1 1 | 18 | | -0.069791 | | 5 7 | 3 1 | 20 | | -0.080087 | | 5 7 | 5 1 | 22 | | 0.041504 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.859109 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.456649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.030504 Printed all double excitations greater than 0.197660 ******************************************************************************* -------------------------- 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 0.3040731944 8.2742525216 2 0.8103024126 22.0494502755 3 1.4732325827 40.0886978396 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.786839662522283 @@ 4 2 -198.280610444352703 @@ 4 3 -197.617680274213114 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0224 % Double Excitation Contribution : 99.9776 % ||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 | | -0.005665 | | 3 2 | 1 1 | 4 | | -0.005665 | | 6 7 | 1 1 | 12 | | 0.008092 | | 6 7 | 2 1 | 13 | | 0.003308 | | 7 6 | 1 1 | 10 | | 0.008092 | | 7 6 | 2 1 | 11 | | 0.003308 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.820211 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.562174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.002995 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1022 % Double Excitation Contribution : 99.8978 % ||T1||/||T2|| : 0.0320 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 | | 0.018030 | | 3 2 | 1 1 | 4 | | 0.018030 | | 6 7 | 1 1 | 12 | | 0.012592 | | 7 6 | 1 1 | 10 | | 0.012592 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.544724 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.804167 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.006394 Printed all double excitations greater than 0.199898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3159 % Double Excitation Contribution : 4.6841 % ||T1||/||T2|| : 4.5110 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 | | -0.658369 | | 3 2 | 1 1 | 4 | | 0.658369 | | 6 7 | 1 1 | 12 | | -0.207661 | | 7 6 | 1 1 | 10 | | 0.207661 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.060159 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.060159 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.112117 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.112117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195260 Printed all double excitations greater than 0.043285 ******************************************************************************* -------------------------- 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 2 1.36814079D+00 1.90899381D-02 *** CCRED WARNING **** COMPLEX VALUE. 3 1.36814079D+00-1.90899381D-02 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.34019141 2 1.36814079 3 1.36814079 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.01908994 3 -0.01908994 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2978521297 8.1049687382 2 0.7258347192 19.7509674167 3 1.4199932065 38.6399807183 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.793060727283432 @@ 4 2 -198.365078137764669 @@ 4 3 -197.670919650427805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0878 % Double Excitation Contribution (+/-): 0.0348 % / 99.8774 % ||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 | | 0.009974 | | 3 2 | 1 1 | 4 | | -0.009974 | | 6 7 | 1 1 | 12 | | -0.016729 | | 6 7 | 2 1 | 13 | | -0.006862 | | 7 6 | 1 1 | 10 | | 0.016729 | | 7 6 | 2 1 | 11 | | 0.006862 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.841658 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.527939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.005925 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3584 % Double Excitation Contribution (+/-): 0.0652 % / 99.5764 % ||T1||/||T2|| : 0.0600 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 | | -0.034232 | | 3 2 | 1 1 | 4 | | 0.034232 | | 6 7 | 1 1 | 12 | | -0.022657 | | 7 6 | 1 1 | 10 | | 0.022657 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.509306 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.825602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.011973 Printed all double excitations greater than 0.199641 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6044 % Double Excitation Contribution (+/-): 0.1565 % / 1.2391 % ||T1||/||T2|| : 8.4055 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 | | 0.635888 | | 3 2 | 1 1 | 4 | | 0.635888 | | 6 7 | 1 1 | 12 | | 0.297542 | | 7 6 | 1 1 | 10 | | 0.297542 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.046143 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.046143 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.025091 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.025091 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.045713 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.045713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.198599 Printed all double excitations greater than 0.023627 ******************************************************************************* -------------------------- 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 0.5254755662 14.2989175250 2 0.7920348327 21.5523641406 3 0.8295125021 22.5721834014 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.565437290745649 @@ 5 2 -198.298878024241702 @@ 5 3 -198.261400354859632 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6096 % Double Excitation Contribution : 6.3904 % ||T1||/||T2|| : 3.8273 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 | | 0.938729 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.130471 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.095356 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.102448 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.102448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193504 Printed all double excitations greater than 0.050559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1054 % Double Excitation Contribution : 99.8946 % ||T1||/||T2|| : 0.0325 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 | | 0.018314 | | 3 7 | 1 1 | 35 | | -0.018314 | | 6 2 | 1 1 | 19 | | 0.012818 | | 7 3 | 1 1 | 21 | | -0.012818 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.686316 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.686316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.006495 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4965 % Double Excitation Contribution : 93.5035 % ||T1||/||T2|| : 0.2636 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 | | -0.236874 | | 5 1 | 1 3 | 13 | | -0.089375 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.650945 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.650945 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.050976 Printed all double excitations greater than 0.193394 ******************************************************************************* -------------------------- 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 0.1335735584 3.6347214188 2 0.3220427898 8.7632300846 3 0.9923679718 27.0037061578 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.957339298520395 @@ 5 2 -198.768870067176920 @@ 5 3 -198.098544885169360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5957 % Double Excitation Contribution (+/-): 0.0878 % / 0.3165 % ||T1||/||T2|| : 15.6950 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 | | 0.993225 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014020 | | 5 1 1 1 | 6 5 2 3 | 12 15 | (-) 516 | 0.012718 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.013304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199595 Printed all double excitations greater than 0.012717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2681 % Double Excitation Contribution (+/-): 0.0339 % / 99.6980 % ||T1||/||T2|| : 0.0518 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 | | -0.016255 | | 3 7 | 1 1 | 35 | | -0.016255 | | 5 1 | 1 2 | 7 | | -0.016267 | | 5 1 | 1 3 | 13 | | -0.038200 | | 6 2 | 1 1 | 19 | | 0.012193 | | 7 3 | 1 1 | 21 | | 0.012193 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.702608 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.702608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.010355 Printed all double excitations greater than 0.199732 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0037 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7765 % Double Excitation Contribution (+/-): 0.1067 % / 3.1167 % ||T1||/||T2|| : 5.4793 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 | | -0.974753 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.150728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196750 Printed all double excitations greater than 0.035908 ******************************************************************************* -------------------------- 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 0.1632982609 4.4435717182 2 0.6645340180 18.0828904833 3 1.1691073924 31.8130304379 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.927614596050347 @@ 6 2 -198.426378838992804 @@ 6 3 -197.921805464529797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6290 % Double Excitation Contribution : 18.3710 % ||T1||/||T2|| : 2.1079 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 | | 0.901073 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.406716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.180697 Printed all double excitations greater than 0.085723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4003 % Double Excitation Contribution : 81.5997 % ||T1||/||T2|| : 0.4749 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 | | 0.101215 | | 5 2 | 1 1 | 7 | | -0.412990 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.873710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.085791 Printed all double excitations greater than 0.180665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9117 % Double Excitation Contribution : 99.0883 % ||T1||/||T2|| : 0.0959 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 | | -0.025699 | | 1 6 | 2 1 | 19 | | 0.072552 | | 5 2 | 1 1 | 7 | | -0.038603 | | 5 2 | 3 1 | 9 | | -0.030690 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.687057 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.707400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.019096 Printed all double excitations greater than 0.199086 ******************************************************************************* -------------------------- 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 0.1472154549 4.0059363040 2 0.5816234846 15.8267801041 3 1.1895281520 32.3687075720 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.943697402085292 @@ 6 2 -198.509289372385268 @@ 6 3 -197.901384704974788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3523 % Double Excitation Contribution (+/-): 0.1035 % / 3.5442 % ||T1||/||T2|| : 5.1395 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 | | 0.977876 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.175243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4572 % Double Excitation Contribution (+/-): 1.0697 % / 62.4731 % ||T1||/||T2|| : 0.7575 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 | | 0.186547 | | 5 2 | 1 1 | 7 | | -0.567484 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.765916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.120760 Printed all double excitations greater than 0.159427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4229 % Double Excitation Contribution (+/-): 0.5113 % / 96.0658 % ||T1||/||T2|| : 0.1883 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 | | -0.058947 | | 1 6 | 2 1 | 19 | | 0.148260 | | 5 2 | 1 1 | 7 | | -0.038717 | | 5 2 | 3 1 | 9 | | -0.061809 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.656763 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.714197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.037002 Printed all double excitations greater than 0.196547 ******************************************************************************* -------------------------- 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 0.1632982609 4.4435717182 2 0.6645340180 18.0828904833 3 1.1691073924 31.8130304379 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.927614596050347 @@ 7 2 -198.426378838992804 @@ 7 3 -197.921805464529797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6290 % Double Excitation Contribution : 18.3710 % ||T1||/||T2|| : 2.1079 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 | | 0.901073 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.406716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.180697 Printed all double excitations greater than 0.085723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4003 % Double Excitation Contribution : 81.5997 % ||T1||/||T2|| : 0.4749 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 | | 0.101215 | | 5 3 | 1 1 | 8 | | -0.412990 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.873710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.085791 Printed all double excitations greater than 0.180665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.8130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9117 % Double Excitation Contribution : 99.0883 % ||T1||/||T2|| : 0.0959 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 | | -0.025699 | | 1 7 | 2 1 | 20 | | 0.072552 | | 5 3 | 1 1 | 8 | | -0.038603 | | 5 3 | 3 1 | 10 | | -0.030690 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.687057 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.707400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.019096 Printed all double excitations greater than 0.199086 ******************************************************************************* -------------------------- 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 0.1472154549 4.0059363040 2 0.5816234846 15.8267801041 3 1.1895281520 32.3687075720 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.943697402085292 @@ 7 2 -198.509289372385268 @@ 7 3 -197.901384704974788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3523 % Double Excitation Contribution (+/-): 0.1035 % / 3.5442 % ||T1||/||T2|| : 5.1395 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 | | 0.977876 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.175243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196318 Printed all double excitations greater than 0.038198 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8268 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.4572 % Double Excitation Contribution (+/-): 1.0697 % / 62.4731 % ||T1||/||T2|| : 0.7575 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 | | 0.186547 | | 5 3 | 1 1 | 8 | | -0.567484 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.765916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.120760 Printed all double excitations greater than 0.159427 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4229 % Double Excitation Contribution (+/-): 0.5113 % / 96.0658 % ||T1||/||T2|| : 0.1883 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 | | -0.058947 | | 1 7 | 2 1 | 20 | | 0.148260 | | 5 3 | 1 1 | 8 | | -0.038717 | | 5 3 | 3 1 | 10 | | -0.061809 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.656763 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.714197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.037002 Printed all double excitations greater than 0.196547 ******************************************************************************* -------------------------- 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 0.3185451011 8.6680531351 2 0.7920348327 21.5523641392 3 1.3995371253 38.0833424334 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.772367755820426 @@ 8 2 -198.298878024290474 @@ 8 3 -197.691375731623225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0240 % Double Excitation Contribution : 99.9760 % ||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 7 | 1 1 | 12 | | -0.008257 | | 3 6 | 1 1 | 10 | | 0.008257 | | 6 3 | 1 1 | 6 | | 0.006129 | | 7 2 | 1 1 | 4 | | -0.006129 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703637 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.003101 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1054 % Double Excitation Contribution : 99.8946 % ||T1||/||T2|| : 0.0325 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 | | -0.018314 | | 3 6 | 1 1 | 10 | | -0.018314 | | 6 3 | 1 1 | 6 | | -0.012818 | | 7 2 | 1 1 | 4 | | -0.012818 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.686316 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.686316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.006495 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9065 % Double Excitation Contribution : 4.0935 % ||T1||/||T2|| : 4.8404 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 | | -0.682440 | | 3 6 | 1 1 | 10 | | 0.682439 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.098801 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.098801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040465 ******************************************************************************* -------------------------- 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 0.3205744507 8.7232745449 2 0.7032909714 19.1375208344 3 1.3558819042 36.8954234391 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.770338406288516 @@ 8 2 -198.387621885542472 @@ 8 3 -197.735030952731591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0950 % Double Excitation Contribution (+/-): 0.0339 % / 99.8711 % ||T1||/||T2|| : 0.0308 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 | | 0.016353 | | 3 6 | 1 1 | 10 | | 0.016353 | | 6 3 | 1 1 | 6 | | -0.012175 | | 7 2 | 1 1 | 4 | | -0.012175 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703274 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.006165 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3616 % Double Excitation Contribution (+/-): 0.0664 % / 99.5720 % ||T1||/||T2|| : 0.0602 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 | | 0.033536 | | 3 6 | 1 1 | 10 | | -0.033536 | | 6 3 | 1 1 | 6 | | 0.024001 | | 7 2 | 1 1 | 4 | | -0.024001 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.685188 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.685188 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.012027 Printed all double excitations greater than 0.199638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7418 % Double Excitation Contribution (+/-): 0.2669 % / 0.9912 % ||T1||/||T2|| : 8.8589 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 | | 0.679512 | | 3 6 | 1 1 | 10 | | 0.679512 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.045386 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.045386 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.027863 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.027378 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.027863 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.027378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022434 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 : -199.0909128569523716 Iter. 1: Coupled cluster CC3 energy : -199.1034984577637488 Iter. 2: Coupled cluster CC3 energy : -199.1025889089011400 Iter. 3: Coupled cluster CC3 energy : -199.1044395329227257 Iter. 4: Coupled cluster CC3 energy : -199.1045979558183205 Iter. 5: Coupled cluster CC3 energy : -199.1045473716751246 Iter. 6: Coupled cluster CC3 energy : -199.1045830001450554 Iter. 7: Coupled cluster CC3 energy : -199.1045721611103829 Iter. 8: Coupled cluster CC3 energy : -199.1045759736469449 Iter. 9: Coupled cluster CC3 energy : -199.1045750022945811 Iter. 10: Coupled cluster CC3 energy : -199.1045748187214315 Iter. 11: Coupled cluster CC3 energy : -199.1045746825545564 Iter. 12: Coupled cluster CC3 energy : -199.1045747694301724 Iter. 13: Coupled cluster CC3 energy : -199.1045747386658320 Iter. 14: Coupled cluster CC3 energy : -199.1045747395532999 CC3 energy converged to within 0.10D-07 is -199.104574739553 Final 2-norm of the CC vector function: 3.39605930D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6556329158 Total RSTAR energy: -199.0909128570 Total CC3 energy: -199.1045747396 +--------------------------------------------+ ! 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= 0.721364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1964817350 5.3465399817 2 0.2029668175 5.5230080529 3 0.6159758114 16.7615544688 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.908093004540973 @@ 1 2 -198.901607922050715 @@ 1 3 -198.488598928125867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0344 % Double Excitation Contribution : 99.9656 % ||T1||/||T2|| : 0.0186 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 | | -0.006643 | | 3 3 | 1 1 | 18 | | 0.006643 | | 6 6 | 1 1 | 32 | | 0.010011 | | 6 6 | 2 1 | 33 | | 0.004688 | | 7 7 | 1 1 | 34 | | -0.010011 | | 7 7 | 2 1 | 35 | | -0.004688 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.593980 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.593980 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.370440 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.370440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.003712 Printed all double excitations greater than 0.199966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0872 % Double Excitation Contribution : 99.9128 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.007106 | | 3 3 | 1 1 | 18 | | 0.007106 | | 5 5 | 1 2 | 26 | | 0.022374 | | 6 6 | 1 1 | 32 | | -0.010102 | | 7 7 | 1 1 | 34 | | -0.010102 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.579429 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.579429 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.391719 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.391719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.005907 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2418 % Double Excitation Contribution : 88.7582 % ||T1||/||T2|| : 0.3559 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 | | -0.105621 | | 5 5 | 1 2 | 26 | | -0.313792 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.222171 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.222171 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.687505 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.364212 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.364212 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.067058 Printed all double excitations greater than 0.188423 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= 0.615976 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198789 5.409320 2 0.205172 5.583022 3 0.619417 16.855185 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= 0.619417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198716 5.407332 2 0.205102 5.581104 3 0.619307 16.852204 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= 0.619307 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198718 5.407395 2 0.205104 5.581165 3 0.619310 16.852283 Converged root to diff. -0.000003 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -198.485264717909359 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0347 % Double Excitation Contribution : 99.9653 % ||T1||/||T2|| : 0.0186 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 | | -0.006679 | | 3 3 | 1 1 | 18 | | 0.006679 | | 6 6 | 1 1 | 32 | | 0.010045 | | 6 6 | 2 1 | 33 | | 0.004682 | | 7 7 | 1 1 | 34 | | -0.010045 | | 7 7 | 2 1 | 35 | | -0.004682 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.593226 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.593226 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.371631 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.371631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.003724 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0874 % Double Excitation Contribution : 99.9126 % ||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 2 | 1 1 | 16 | | 0.007141 | | 3 3 | 1 1 | 18 | | 0.007141 | | 5 5 | 1 2 | 26 | | 0.022364 | | 6 6 | 1 1 | 32 | | -0.010134 | | 7 7 | 1 1 | 34 | | -0.010134 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.578973 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.578973 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.392395 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.392395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.005913 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.5246 % Double Excitation Contribution : 88.4754 % ||T1||/||T2|| : 0.3609 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 | | -0.107301 | | 5 5 | 1 2 | 26 | | -0.317646 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.217829 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | 0.217829 | | 5 5 1 1 | 1 1 3 3 | 13 13 | 1364 | -0.695590 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.357129 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.357129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.067896 Printed all double excitations greater than 0.188123 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= 0.205104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206877 5.629422 2 0.212940 5.794391 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= 0.212940 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206735 5.625532 2 0.212802 5.790648 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= 0.212802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206737 5.625600 2 0.212805 5.790713 Converged root to diff. -0.000002 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -198.891769951074792 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||T1||/||T2|| : 0.0188 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 | | -0.006805 | | 3 3 | 1 1 | 18 | | 0.006805 | | 6 6 | 1 1 | 32 | | 0.010163 | | 6 6 | 2 1 | 33 | | 0.004664 | | 7 7 | 1 1 | 34 | | -0.010163 | | 7 7 | 2 1 | 35 | | -0.004664 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.590846 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.590846 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.375360 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.375360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.003767 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0883 % Double Excitation Contribution : 99.9117 % ||T1||/||T2|| : 0.0297 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 | | 0.007258 | | 3 3 | 1 1 | 18 | | 0.007258 | | 5 5 | 1 2 | 26 | | 0.022390 | | 6 6 | 1 1 | 32 | | -0.010239 | | 7 7 | 1 1 | 34 | | -0.010239 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | -0.577482 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.577482 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | 0.394594 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.394594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.005942 Printed all double excitations greater than 0.199912 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206846 5.628576 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206846 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206844 5.628522 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.897730348341781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0355 % Double Excitation Contribution : 99.9645 % ||T1||/||T2|| : 0.0188 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 | | -0.006805 | | 3 3 | 1 1 | 18 | | 0.006805 | | 6 6 | 1 1 | 32 | | 0.010163 | | 6 6 | 2 1 | 33 | | 0.004664 | | 7 7 | 1 1 | 34 | | -0.010163 | | 7 7 | 2 1 | 35 | | -0.004664 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 17 17 | 783 | 0.590846 | | 5 5 7 7 | 1 1 1 1 | 18 18 | 1077 | -0.590846 | | 5 5 2 2 | 1 1 1 1 | 7 7 | 1967 | -0.375360 | | 5 5 3 3 | 1 1 1 1 | 8 8 | 2251 | 0.375360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.003767 Printed all double excitations greater than 0.199965 -------------------------- 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= 1.419993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8545929289 23.2546565311 2 1.3311485773 36.2223953786 3 1.3577019597 36.9449496689 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.249981810663144 @@ 1 2 -197.773426162211251 @@ 1 3 -197.746872779821331 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3459 % Double Excitation Contribution (+/-): 0.1239 % / 2.5302 % ||T1||/||T2|| : 6.0562 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 | | 0.979847 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.126564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197328 Printed all double excitations greater than 0.032583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4574 % Double Excitation Contribution (+/-): 0.2298 % / 8.3128 % ||T1||/||T2|| : 3.2720 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 | | 0.569340 | | 3 3 | 1 1 | 18 | | 0.569340 | | 6 6 | 1 1 | 32 | | 0.340889 | | 7 7 | 1 1 | 34 | | 0.340889 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.080248 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.080248 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.240639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.191267 Printed all double excitations greater than 0.058456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.2830 % Double Excitation Contribution (+/-): 1.3548 % / 48.3621 % ||T1||/||T2|| : 1.0057 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 | | 0.201542 | | 2 2 | 1 1 | 16 | | 0.358629 | | 3 3 | 1 1 | 18 | | 0.358629 | | 5 5 | 1 2 | 26 | | -0.329452 | | 6 6 | 1 1 | 32 | | 0.195600 | | 7 7 | 1 1 | 34 | | 0.195600 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.678041 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.141821 Printed all double excitations greater than 0.141021 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= 1.357702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854758 23.259137 2 1.331557 36.233516 3 1.359143 36.984155 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= 1.359143 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854756 23.259085 2 1.331550 36.233330 3 1.359113 36.983347 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -197.745461693784904 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3556 % Double Excitation Contribution (+/-): 0.1239 % / 2.5206 % ||T1||/||T2|| : 6.0676 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 | | 0.979893 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.126247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197338 Printed all double excitations greater than 0.032523 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1028 % Double Excitation Contribution (+/-): 0.2205 % / 7.6767 % ||T1||/||T2|| : 3.4151 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 | | 0.571882 | | 3 3 | 1 1 | 18 | | 0.571882 | | 6 6 | 1 1 | 32 | | 0.342103 | | 7 7 | 1 1 | 34 | | 0.342103 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.079136 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.079136 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.228525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191940 Printed all double excitations greater than 0.056204 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.1686 % Double Excitation Contribution (+/-): 1.3907 % / 50.4407 % ||T1||/||T2|| : 0.9640 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 | | 0.204072 | | 2 2 | 1 1 | 16 | | 0.344677 | | 3 3 | 1 1 | 18 | | 0.344677 | | 5 5 | 1 2 | 26 | | -0.334858 | | 6 6 | 1 1 | 32 | | 0.187027 | | 7 7 | 1 1 | 34 | | 0.187027 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.692151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.138807 Printed all double excitations greater than 0.143988 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= 1.331550 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854825 23.260966 2 1.331716 36.237839 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= 1.331716 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854825 23.260963 2 1.331716 36.237829 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 -197.772858991743448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3597 % Double Excitation Contribution (+/-): 0.1238 % / 2.5165 % ||T1||/||T2|| : 6.0724 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 | | 0.979913 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.126107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197342 Printed all double excitations greater than 0.032498 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3615 % Double Excitation Contribution (+/-): 0.2167 % / 7.4218 % ||T1||/||T2|| : 3.4773 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 | | 0.572863 | | 3 3 | 1 1 | 18 | | 0.572863 | | 6 6 | 1 1 | 32 | | 0.342635 | | 7 7 | 1 1 | 34 | | 0.342635 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 3 | 17 5 | (-) 771 | 0.078677 | | 5 3 7 1 | 1 1 1 3 | 18 5 | (-) 1064 | 0.078677 | | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | -0.223496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192210 Printed all double excitations greater than 0.055276 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.854825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855945 23.291440 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855944 23.291423 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -198.248630656153949 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4237 % Double Excitation Contribution (+/-): 0.1237 % / 2.4527 % ||T1||/||T2|| : 6.1494 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 | | 0.980216 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 2 | 13 7 | (-) 1358 | 0.123996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197407 Printed all double excitations greater than 0.032102 ******************************************************************************* -------------------------- 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= 1.183678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0948554103 2.5811470137 2 0.6077113127 16.5366660184 3 1.0616565219 28.8891435173 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.009719329266744 @@ 2 2 -198.496863426862348 @@ 2 3 -198.042918217622514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8235 % Double Excitation Contribution : 16.1765 % ||T1||/||T2|| : 2.2764 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 | | 0.912858 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.378748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.183110 Printed all double excitations greater than 0.080440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1496 % Double Excitation Contribution : 86.8504 % ||T1||/||T2|| : 0.3891 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 | | 0.086843 | | 5 6 | 1 1 | 17 | | -0.349718 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.904605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.072525 Printed all double excitations greater than 0.186387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6426 % Double Excitation Contribution : 99.3574 % ||T1||/||T2|| : 0.0804 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 | | -0.016250 | | 1 2 | 2 1 | 8 | | 0.050583 | | 5 6 | 1 1 | 17 | | -0.042961 | | 5 6 | 3 1 | 19 | | -0.033504 | | 5 6 | 5 1 | 21 | | 0.017083 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.802428 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.566476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.016032 Printed all double excitations greater than 0.199356 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= 1.061657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095309 2.593501 2 0.611675 16.644521 3 1.064649 28.970570 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= 1.064649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095299 2.593216 2 0.611582 16.641981 3 1.064578 28.968628 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.039997218784578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9950 % Double Excitation Contribution : 16.0050 % ||T1||/||T2|| : 2.2909 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 | | 0.913795 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.376536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.183298 Printed all double excitations greater than 0.080013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1034 % Double Excitation Contribution : 86.8966 % ||T1||/||T2|| : 0.3883 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 | | 0.087192 | | 5 6 | 1 1 | 17 | | -0.348892 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.904506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.072397 Printed all double excitations greater than 0.186437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6486 % Double Excitation Contribution : 99.3514 % ||T1||/||T2|| : 0.0808 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 | | -0.016271 | | 1 2 | 2 1 | 8 | | 0.050906 | | 5 6 | 1 1 | 17 | | -0.043224 | | 5 6 | 3 1 | 19 | | -0.033600 | | 5 6 | 5 1 | 21 | | 0.017122 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | 586 | 0.801691 | | 2 5 5 1 | 1 4 2 2 | 16 10 | 1327 | -0.567291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.016107 Printed all double excitations greater than 0.199350 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= 0.611582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096825 2.634742 2 0.624040 16.980986 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= 0.624040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096785 2.633653 2 0.623740 16.972819 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= 0.623740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096786 2.633678 2 0.623747 16.973023 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 -198.480827620373930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5242 % Double Excitation Contribution : 15.4758 % ||T1||/||T2|| : 2.3370 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 | | 0.916679 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.369624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.183874 Printed all double excitations greater than 0.078679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9355 % Double Excitation Contribution : 87.0645 % ||T1||/||T2|| : 0.3855 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 | | 0.088308 | | 5 6 | 1 1 | 17 | | -0.345950 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.904386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.071932 Printed all double excitations greater than 0.186617 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098292 2.674673 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098289 2.674570 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -199.006286108296308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0035 % Double Excitation Contribution : 14.9965 % ||T1||/||T2|| : 2.3808 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 | | 0.919284 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | 1333 | 0.363249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.184395 Printed all double excitations greater than 0.077451 ******************************************************************************* -------------------------- 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= 1.137911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0641033839 1.7443418096 2 0.5333754175 14.5138834150 3 1.0104620456 27.4960709514 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.040471355612453 @@ 2 2 -198.571199322005725 @@ 2 3 -198.094112693988990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7887 % Double Excitation Contribution (+/-): 0.1208 % / 3.0904 % ||T1||/||T2|| : 5.4900 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 | | 0.979687 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.159244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1490 % Double Excitation Contribution (+/-): 1.3060 % / 72.5450 % ||T1||/||T2|| : 0.5950 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 | | 0.158937 | | 5 6 | 1 1 | 17 | | -0.481743 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.832812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.102272 Printed all double excitations greater than 0.171873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7701 % Double Excitation Contribution (+/-): 0.4228 % / 97.8071 % ||T1||/||T2|| : 0.1342 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 | | 0.068511 | | 5 6 | 1 1 | 17 | | -0.070277 | | 5 6 | 3 1 | 19 | | -0.069742 | | 5 6 | 5 1 | 21 | | 0.037958 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.897709 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.387262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.026609 Printed all double excitations greater than 0.198222 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= 1.010462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064430 1.753240 2 0.537651 14.630216 3 1.013978 27.591734 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= 1.013978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064422 1.753019 2 0.537536 14.627104 3 1.013884 27.589193 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.090690532959172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8260 % Double Excitation Contribution (+/-): 0.1209 % / 3.0532 % ||T1||/||T2|| : 5.5232 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 | | 0.979877 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.158131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1331 % Double Excitation Contribution (+/-): 1.3121 % / 72.5548 % ||T1||/||T2|| : 0.5948 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 | | 0.159811 | | 5 6 | 1 1 | 17 | | -0.481115 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.832530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.102241 Printed all double excitations greater than 0.171892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7877 % Double Excitation Contribution (+/-): 0.4250 % / 97.7873 % ||T1||/||T2|| : 0.1349 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 | | 0.069438 | | 5 6 | 1 1 | 17 | | -0.070699 | | 5 6 | 3 1 | 19 | | -0.069918 | | 5 6 | 5 1 | 21 | | 0.038014 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 5 1 1 2 | 11 26 | (-) 586 | -0.895911 | | 2 5 5 1 | 1 4 2 2 | 16 10 | (-) 1327 | 0.390887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.026741 Printed all double excitations greater than 0.198204 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= 0.537536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065536 1.783334 2 0.551001 14.993501 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= 0.551001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065510 1.782611 2 0.550666 14.984377 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= 0.550666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065510 1.782622 2 0.550674 14.984596 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -198.553900941687260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9402 % Double Excitation Contribution (+/-): 0.1210 % / 2.9389 % ||T1||/||T2|| : 5.6286 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 | | 0.980457 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.154674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0155 % Double Excitation Contribution (+/-): 1.3307 % / 72.6538 % ||T1||/||T2|| : 0.5930 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 | | 0.162608 | | 5 6 | 1 1 | 17 | | -0.478410 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.832093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.102011 Printed all double excitations greater than 0.172028 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066491 1.809322 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066491 1.809319 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 -199.038083503763318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0302 % Double Excitation Contribution (+/-): 0.1210 % / 2.8488 % ||T1||/||T2|| : 5.7160 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 | | 0.980916 | +-----------------------------------------------------------------------------+ | 1 5 6 1 | 5 4 1 2 | 22 10 | (-) 1333 | -0.151889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.034466 ******************************************************************************* -------------------------- 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= 1.183678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0948554103 2.5811470137 2 0.6077113127 16.5366660184 3 1.0616565219 28.8891435173 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.009719329266744 @@ 3 2 -198.496863426862348 @@ 3 3 -198.042918217622514 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8235 % Double Excitation Contribution : 16.1765 % ||T1||/||T2|| : 2.2764 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 | | 0.912858 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.378748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.183110 Printed all double excitations greater than 0.080440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1496 % Double Excitation Contribution : 86.8504 % ||T1||/||T2|| : 0.3891 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 | | 0.086843 | | 5 7 | 1 1 | 18 | | -0.349718 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.904605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.072525 Printed all double excitations greater than 0.186387 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6426 % Double Excitation Contribution : 99.3574 % ||T1||/||T2|| : 0.0804 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 | | -0.016250 | | 1 3 | 2 1 | 9 | | 0.050583 | | 5 7 | 1 1 | 18 | | -0.042961 | | 5 7 | 3 1 | 20 | | -0.033504 | | 5 7 | 5 1 | 22 | | 0.017083 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.802428 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.566476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.016032 Printed all double excitations greater than 0.199356 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= 1.061657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095309 2.593501 2 0.611675 16.644521 3 1.064649 28.970570 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= 1.064649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095299 2.593216 2 0.611582 16.641981 3 1.064578 28.968628 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.039997218784578 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9950 % Double Excitation Contribution : 16.0050 % ||T1||/||T2|| : 2.2909 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 | | 0.913795 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.376536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.183298 Printed all double excitations greater than 0.080013 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1034 % Double Excitation Contribution : 86.8966 % ||T1||/||T2|| : 0.3883 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 | | 0.087192 | | 5 7 | 1 1 | 18 | | -0.348892 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.904506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.072397 Printed all double excitations greater than 0.186437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6486 % Double Excitation Contribution : 99.3514 % ||T1||/||T2|| : 0.0808 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 | | -0.016271 | | 1 3 | 2 1 | 9 | | 0.050906 | | 5 7 | 1 1 | 18 | | -0.043224 | | 5 7 | 3 1 | 20 | | -0.033600 | | 5 7 | 5 1 | 22 | | 0.017122 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | 621 | 0.801691 | | 7 5 1 1 | 2 6 3 2 | 6 12 | 1363 | -0.567291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.016107 Printed all double excitations greater than 0.199350 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= 0.611582 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096825 2.634742 2 0.624040 16.980986 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= 0.624040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096785 2.633653 2 0.623740 16.972819 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= 0.623740 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096786 2.633678 2 0.623747 16.973023 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 -198.480827620373930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5242 % Double Excitation Contribution : 15.4758 % ||T1||/||T2|| : 2.3370 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 | | 0.916679 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.369624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.183874 Printed all double excitations greater than 0.078679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9355 % Double Excitation Contribution : 87.0645 % ||T1||/||T2|| : 0.3855 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 | | 0.088308 | | 5 7 | 1 1 | 18 | | -0.345950 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.904386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.071932 Printed all double excitations greater than 0.186617 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098292 2.674673 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098289 2.674570 Converged root to diff. 0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -199.006286108296308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0035 % Double Excitation Contribution : 14.9965 % ||T1||/||T2|| : 2.3808 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 | | 0.919284 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | 1369 | 0.363249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.184395 Printed all double excitations greater than 0.077451 ******************************************************************************* -------------------------- 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= 1.137911 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0641033839 1.7443418096 2 0.5333754175 14.5138834150 3 1.0104620456 27.4960709514 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.040471355612453 @@ 3 2 -198.571199322005725 @@ 3 3 -198.094112693988990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7887 % Double Excitation Contribution (+/-): 0.1208 % / 3.0904 % ||T1||/||T2|| : 5.4900 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 | | 0.979687 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.159244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1490 % Double Excitation Contribution (+/-): 1.3060 % / 72.5450 % ||T1||/||T2|| : 0.5950 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 | | 0.158937 | | 5 7 | 1 1 | 18 | | -0.481743 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.832812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.102272 Printed all double excitations greater than 0.171873 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7701 % Double Excitation Contribution (+/-): 0.4228 % / 97.8071 % ||T1||/||T2|| : 0.1342 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 | | 0.068511 | | 5 7 | 1 1 | 18 | | -0.070277 | | 5 7 | 3 1 | 20 | | -0.069742 | | 5 7 | 5 1 | 22 | | 0.037958 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.897709 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.387262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.026609 Printed all double excitations greater than 0.198222 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= 1.010462 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064430 1.753240 2 0.537651 14.630216 3 1.013978 27.591734 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= 1.013978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064422 1.753019 2 0.537536 14.627104 3 1.013884 27.589193 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.090690532959172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8260 % Double Excitation Contribution (+/-): 0.1209 % / 3.0532 % ||T1||/||T2|| : 5.5232 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 | | 0.979877 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.158131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196800 Printed all double excitations greater than 0.035632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1331 % Double Excitation Contribution (+/-): 1.3121 % / 72.5548 % ||T1||/||T2|| : 0.5948 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 | | 0.159811 | | 5 7 | 1 1 | 18 | | -0.481115 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.832530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.102241 Printed all double excitations greater than 0.171892 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7877 % Double Excitation Contribution (+/-): 0.4250 % / 97.7873 % ||T1||/||T2|| : 0.1349 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 | | 0.069438 | | 5 7 | 1 1 | 18 | | -0.070699 | | 5 7 | 3 1 | 20 | | -0.069918 | | 5 7 | 5 1 | 22 | | 0.038014 | +-----------------------------------------------------------------------------+ | 5 5 7 5 | 6 2 1 2 | 23 27 | (-) 621 | -0.895911 | | 7 5 1 1 | 2 6 3 2 | 6 12 | (-) 1363 | 0.390887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.026741 Printed all double excitations greater than 0.198204 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= 0.537536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065536 1.783334 2 0.551001 14.993501 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= 0.551001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065510 1.782611 2 0.550666 14.984377 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= 0.550666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065510 1.782622 2 0.550674 14.984596 Converged root to diff. -0.000008 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -198.553900941687260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9402 % Double Excitation Contribution (+/-): 0.1210 % / 2.9389 % ||T1||/||T2|| : 5.6286 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 | | 0.980457 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.154674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196916 Printed all double excitations greater than 0.034985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0155 % Double Excitation Contribution (+/-): 1.3307 % / 72.6538 % ||T1||/||T2|| : 0.5930 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 | | 0.162608 | | 5 7 | 1 1 | 18 | | -0.478410 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.832093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.102011 Printed all double excitations greater than 0.172028 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066491 1.809322 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066491 1.809319 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 -199.038083503763318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0302 % Double Excitation Contribution (+/-): 0.1210 % / 2.8488 % ||T1||/||T2|| : 5.7160 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 | | 0.980916 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 5 6 1 2 | 12 12 | (-) 1369 | -0.151889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.197008 Printed all double excitations greater than 0.034466 ******************************************************************************* -------------------------- 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= 1.473233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1761030048 4.7920065246 2 0.5591716373 15.2158342620 3 1.4657911233 39.8862054288 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.928471734736974 @@ 4 2 -198.545403102250788 @@ 4 3 -197.638783616211754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0163 % Double Excitation Contribution : 99.9837 % ||T1||/||T2|| : 0.0128 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 | | -0.004465 | | 3 2 | 1 1 | 4 | | -0.004465 | | 6 7 | 1 1 | 12 | | 0.006873 | | 6 7 | 2 1 | 13 | | 0.003379 | | 7 6 | 1 1 | 10 | | 0.006873 | | 7 6 | 2 1 | 11 | | 0.003379 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.855646 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.506938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.002551 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0311 % Double Excitation Contribution : 99.9689 % ||T1||/||T2|| : 0.0176 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 | | 0.009917 | | 2 3 | 2 1 | 7 | | 0.004029 | | 3 2 | 1 1 | 4 | | 0.009917 | | 3 2 | 2 1 | 5 | | 0.004029 | | 6 7 | 1 1 | 12 | | 0.005916 | | 7 6 | 1 1 | 10 | | 0.005916 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.502127 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.850890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.003526 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8520 % Double Excitation Contribution : 8.1480 % ||T1||/||T2|| : 3.3575 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 | | -0.649803 | | 3 2 | 1 1 | 4 | | 0.649803 | | 6 7 | 1 1 | 12 | | -0.192379 | | 7 6 | 1 1 | 10 | | 0.192379 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.085737 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.085737 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.156235 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.156235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.191679 Printed all double excitations greater than 0.057089 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= 1.465791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176349 4.798691 2 0.559890 15.235387 3 1.465808 39.886674 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.638766385701217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0163 % Double Excitation Contribution : 99.9837 % ||T1||/||T2|| : 0.0128 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 | | -0.004468 | | 3 2 | 1 1 | 4 | | -0.004468 | | 6 7 | 1 1 | 12 | | 0.006877 | | 6 7 | 2 1 | 13 | | 0.003378 | | 7 6 | 1 1 | 10 | | 0.006877 | | 7 6 | 2 1 | 11 | | 0.003378 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.855474 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.507228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.002552 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0312 % Double Excitation Contribution : 99.9688 % ||T1||/||T2|| : 0.0177 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 | | 0.009940 | | 2 3 | 2 1 | 7 | | 0.004030 | | 3 2 | 1 1 | 4 | | 0.009940 | | 3 2 | 2 1 | 5 | | 0.004030 | | 6 7 | 1 1 | 12 | | 0.005933 | | 7 6 | 1 1 | 10 | | 0.005933 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.502387 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.850689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.003534 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8597 % Double Excitation Contribution : 8.1403 % ||T1||/||T2|| : 3.3593 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 | | -0.649842 | | 3 2 | 1 1 | 4 | | 0.649842 | | 6 7 | 1 1 | 12 | | -0.192350 | | 7 6 | 1 1 | 10 | | 0.192350 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | 109 | 0.085728 | | 3 5 1 6 | 1 2 3 1 | 5 18 | 396 | -0.085728 | | 6 1 3 5 | 1 5 1 2 | 6 32 | 1922 | -0.156129 | | 2 1 7 5 | 1 4 1 1 | 12 26 | 1850 | 0.156129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.191687 Printed all double excitations greater than 0.057062 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= 0.559890 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199975 5.441589 2 0.622964 16.951722 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= 0.622964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198639 5.405243 2 0.619703 16.862966 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= 0.619703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198709 5.407148 2 0.619874 16.867638 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= 0.619874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198705 5.407048 2 0.619865 16.867391 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.484709524328338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0175 % Double Excitation Contribution : 99.9825 % ||T1||/||T2|| : 0.0132 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 | | -0.004745 | | 3 2 | 1 1 | 4 | | -0.004745 | | 6 7 | 1 1 | 12 | | 0.007133 | | 6 7 | 2 1 | 13 | | 0.003326 | | 7 6 | 1 1 | 10 | | 0.007133 | | 7 6 | 2 1 | 11 | | 0.003326 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.842791 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.527889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.002645 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0434 % Double Excitation Contribution : 99.9566 % ||T1||/||T2|| : 0.0208 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 | | 0.011755 | | 3 2 | 1 1 | 4 | | 0.011755 | | 6 7 | 1 1 | 12 | | 0.007456 | | 7 6 | 1 1 | 10 | | 0.007456 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.520320 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | 0.835600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.004167 Printed all double excitations greater than 0.199957 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206993 5.632561 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206842 5.628466 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206842 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206845 5.628540 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 -198.897729685472854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0179 % Double Excitation Contribution : 99.9821 % ||T1||/||T2|| : 0.0134 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 | | -0.004831 | | 3 2 | 1 1 | 4 | | -0.004831 | | 6 7 | 1 1 | 12 | | 0.007220 | | 6 7 | 2 1 | 13 | | 0.003313 | | 7 6 | 1 1 | 10 | | 0.007220 | | 7 6 | 2 1 | 11 | | 0.003313 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | 408 | 0.839309 | | 8 5 2 2 | 1 2 1 1 | 7 8 | 1152 | -0.533367 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.002676 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- 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= 1.419993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1654243378 4.5014252145 2 0.4762806839 12.9602566818 3 1.4115760529 38.4109383173 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.939150401717313 @@ 4 2 -198.628294055638946 @@ 4 3 -197.692998686643278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0632 % Double Excitation Contribution (+/-): 0.0384 % / 99.8984 % ||T1||/||T2|| : 0.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.007565 | | 3 2 | 1 1 | 4 | | -0.007565 | | 6 7 | 1 1 | 12 | | -0.014172 | | 6 7 | 2 1 | 13 | | -0.007105 | | 7 6 | 1 1 | 10 | | 0.014172 | | 7 6 | 2 1 | 11 | | 0.007105 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.895028 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.432015 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.005029 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1087 % Double Excitation Contribution (+/-): 0.0617 % / 99.8296 % ||T1||/||T2|| : 0.0330 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 | | -0.019296 | | 2 3 | 2 1 | 7 | | -0.008103 | | 3 2 | 1 1 | 4 | | 0.019296 | | 3 2 | 2 1 | 5 | | 0.008103 | | 6 7 | 1 1 | 12 | | -0.009417 | | 7 6 | 1 1 | 10 | | 0.009417 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.426660 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.891003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.006594 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4731 % Double Excitation Contribution (+/-): 0.2460 % / 2.2810 % ||T1||/||T2|| : 6.2107 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 | | 0.632804 | | 3 2 | 1 1 | 4 | | 0.632804 | | 6 7 | 1 1 | 12 | | 0.294596 | | 7 6 | 1 1 | 10 | | 0.294596 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.070492 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.070492 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.034536 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.034536 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.060426 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.060426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197457 Printed all double excitations greater than 0.031793 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= 1.411576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165734 4.509862 2 0.477065 12.981589 3 1.411590 38.411315 Converged root to diff. -0.000014 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -197.692984835915269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0633 % Double Excitation Contribution (+/-): 0.0384 % / 99.8983 % ||T1||/||T2|| : 0.0252 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.007574 | | 3 2 | 1 1 | 4 | | -0.007574 | | 6 7 | 1 1 | 12 | | -0.014183 | | 6 7 | 2 1 | 13 | | -0.007103 | | 7 6 | 1 1 | 10 | | 0.014183 | | 7 6 | 2 1 | 11 | | 0.007103 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.894741 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.432604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.005032 Printed all double excitations greater than 0.199937 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1092 % Double Excitation Contribution (+/-): 0.0617 % / 99.8291 % ||T1||/||T2|| : 0.0331 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 | | -0.019337 | | 2 3 | 2 1 | 7 | | -0.008105 | | 3 2 | 1 1 | 4 | | 0.019337 | | 3 2 | 2 1 | 5 | | 0.008105 | | 6 7 | 1 1 | 12 | | -0.009458 | | 7 6 | 1 1 | 10 | | 0.009458 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.427217 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.890685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.006608 Printed all double excitations greater than 0.199891 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4744 % Double Excitation Contribution (+/-): 0.2456 % / 2.2800 % ||T1||/||T2|| : 6.2124 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 | | 0.632827 | | 3 2 | 1 1 | 4 | | 0.632827 | | 6 7 | 1 1 | 12 | | 0.294559 | | 7 6 | 1 1 | 10 | | 0.294559 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 3 | 17 5 | (-) 109 | -0.070483 | | 3 5 1 6 | 1 2 3 1 | 5 18 | (-) 396 | 0.070483 | | 8 6 2 1 | 1 1 1 3 | 7 5 | (-) 1083 | -0.034535 | | 7 5 1 2 | 1 2 3 1 | 5 8 | (-) 1150 | 0.034535 | | 6 1 3 5 | 1 5 1 2 | 6 32 | (-) 1922 | -0.060400 | | 2 1 7 5 | 1 4 1 1 | 12 26 | (-) 1850 | -0.060400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.031785 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= 0.477065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.191948 5.223165 2 0.540086 14.696495 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= 0.540086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190553 5.185201 2 0.536924 14.610441 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= 0.536924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190624 5.187131 2 0.537085 14.614827 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= 0.537085 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190620 5.187033 2 0.537077 14.614603 Converged root to diff. 0.000008 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -198.567497960924044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0684 % Double Excitation Contribution (+/-): 0.0372 % / 99.8944 % ||T1||/||T2|| : 0.0262 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 | | 0.008189 | | 3 2 | 1 1 | 4 | | -0.008189 | | 6 7 | 1 1 | 12 | | -0.014745 | | 6 7 | 2 1 | 13 | | -0.006950 | | 7 6 | 1 1 | 10 | | 0.014745 | | 7 6 | 2 1 | 11 | | 0.006950 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.875455 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.470163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.005230 Printed all double excitations greater than 0.199932 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1522 % Double Excitation Contribution (+/-): 0.0625 % / 99.7853 % ||T1||/||T2|| : 0.0390 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 | | -0.022678 | | 2 3 | 2 1 | 7 | | -0.008214 | | 3 2 | 1 1 | 4 | | 0.022678 | | 3 2 | 2 1 | 5 | | 0.008214 | | 6 7 | 1 1 | 12 | | -0.012617 | | 7 6 | 1 1 | 10 | | 0.012617 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.462000 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | 0.868853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.007802 Printed all double excitations greater than 0.199848 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197827 5.383148 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197689 5.379379 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197691 5.379452 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 -198.906883521138496 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0698 % Double Excitation Contribution (+/-): 0.0370 % / 99.8933 % ||T1||/||T2|| : 0.0264 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 | | 0.008347 | | 3 2 | 1 1 | 4 | | -0.008347 | | 6 7 | 1 1 | 12 | | -0.014896 | | 6 7 | 2 1 | 13 | | -0.006917 | | 7 6 | 1 1 | 10 | | 0.014896 | | 7 6 | 2 1 | 11 | | 0.006917 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 17 18 | (-) 408 | 0.871155 | | 8 5 2 2 | 1 2 1 1 | 7 8 | (-) 1152 | -0.478033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.005283 Printed all double excitations greater than 0.199930 ******************************************************************************* -------------------------- 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= 0.829513 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4963964760 13.5076352295 2 0.5849894439 15.9183725160 3 0.6552065803 17.8290779927 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.608178263530704 @@ 5 2 -198.519585295681367 @@ 5 3 -198.449368159282102 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7457 % Double Excitation Contribution : 10.2543 % ||T1||/||T2|| : 2.9584 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 | | 0.925482 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.122944 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.080192 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.179805 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.179805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.189468 Printed all double excitations greater than 0.064045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0405 % Double Excitation Contribution : 99.9595 % ||T1||/||T2|| : 0.0201 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 | | 0.010563 | | 3 7 | 1 1 | 35 | | -0.010563 | | 6 2 | 1 1 | 19 | | 0.008208 | | 7 3 | 1 1 | 21 | | -0.008208 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.696179 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.696179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.004023 Printed all double excitations greater than 0.199960 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3488 % Double Excitation Contribution : 92.6512 % ||T1||/||T2|| : 0.2816 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 | | -0.145681 | | 5 1 | 1 3 | 13 | | -0.225733 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.656247 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.656247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.054217 Printed all double excitations greater than 0.192511 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= 0.655207 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499089 13.580913 2 0.595241 16.197320 3 0.663955 18.067133 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= 0.663955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498964 13.577497 2 0.594752 16.184039 3 0.663538 18.055786 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= 0.663538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498970 13.577653 2 0.594776 16.184677 3 0.663558 18.056331 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 -198.441016763333238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1144 % Double Excitation Contribution : 9.8856 % ||T1||/||T2|| : 3.0192 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 | | 0.927020 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.124314 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.081304 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.173773 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.173773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.189857 Printed all double excitations greater than 0.062883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0426 % Double Excitation Contribution : 99.9574 % ||T1||/||T2|| : 0.0207 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 | | 0.010903 | | 3 7 | 1 1 | 35 | | -0.010903 | | 6 2 | 1 1 | 19 | | 0.008416 | | 7 3 | 1 1 | 21 | | -0.008416 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695751 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.004130 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9283 % Double Excitation Contribution : 93.0717 % ||T1||/||T2|| : 0.2728 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 | | -0.147973 | | 5 1 | 1 3 | 13 | | -0.214924 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.657524 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.657524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9658 Printed all single excitations greater than 0.052643 Printed all double excitations greater than 0.192947 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= 0.594776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499942 13.604123 2 0.598543 16.287177 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= 0.598543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499893 13.602774 2 0.598340 16.281672 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= 0.598340 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499895 13.602847 2 0.598351 16.281970 Converged root to diff. -0.000011 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -198.506223325557784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2462 % Double Excitation Contribution : 9.7538 % ||T1||/||T2|| : 3.0418 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 | | 0.927560 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.124804 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.081710 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.171557 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.171557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189996 Printed all double excitations greater than 0.062462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2820 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0434 % Double Excitation Contribution : 99.9566 % ||T1||/||T2|| : 0.0208 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 | | 0.011024 | | 3 7 | 1 1 | 35 | | -0.011024 | | 6 2 | 1 1 | 19 | | 0.008487 | | 7 3 | 1 1 | 21 | | -0.008487 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.695594 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | -0.695594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.004168 Printed all double excitations greater than 0.199957 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.499895 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501208 13.638572 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501192 13.638133 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.603382565509804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6381 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4115 % Double Excitation Contribution : 9.5885 % ||T1||/||T2|| : 3.0707 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 | | 0.928228 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | 446 | 0.125432 | | 3 1 7 1 | 2 2 1 3 | 36 12 | 432 | 0.082245 | | 2 1 5 2 | 2 1 2 1 | 17 7 | 1415 | 0.168727 | | 4 1 6 3 | 1 1 1 1 | 18 8 | 1968 | 0.168727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190170 Printed all double excitations greater than 0.061931 ******************************************************************************* -------------------------- 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= 0.992368 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1394028459 3.7933444002 2 0.2134217493 5.8075012182 3 0.9839795267 26.7754449547 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.965171893636040 @@ 5 2 -198.891152990280773 @@ 5 3 -198.120595212893221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5320 % Double Excitation Contribution (+/-): 0.0875 % / 0.3804 % ||T1||/||T2|| : 14.5838 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 | | 0.993007 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014393 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014116 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.017753 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.017753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199531 Printed all double excitations greater than 0.013682 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9888 % Double Excitation Contribution (+/-): 0.0370 % / 98.9743 % ||T1||/||T2|| : 0.0999 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 | | -0.094856 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699961 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.019888 Printed all double excitations greater than 0.199009 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7754 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3793 % Double Excitation Contribution (+/-): 0.1018 % / 5.5189 % ||T1||/||T2|| : 4.0977 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 | | -0.963032 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.214592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.194298 Printed all double excitations greater than 0.047416 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.983980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139413 3.793633 2 0.213611 5.812650 3 0.984006 26.776156 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.120569074577929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5323 % Double Excitation Contribution (+/-): 0.0875 % / 0.3801 % ||T1||/||T2|| : 14.5888 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 | | 0.993009 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014393 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014117 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.017709 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.017709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013677 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9846 % Double Excitation Contribution (+/-): 0.0370 % / 98.9784 % ||T1||/||T2|| : 0.0997 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 | | -0.094637 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.699976 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.699976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.019846 Printed all double excitations greater than 0.199013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3813 % Double Excitation Contribution (+/-): 0.1018 % / 5.5169 % ||T1||/||T2|| : 4.0985 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 | | -0.963042 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 446 | -0.214552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.194300 Printed all double excitations greater than 0.047408 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= 0.213611 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140288 3.817427 2 0.228565 6.219567 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= 0.228565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140275 3.817072 2 0.228314 6.212739 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= 0.228314 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140275 3.817078 2 0.228318 6.212854 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 -198.876256539747715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5530 % Double Excitation Contribution (+/-): 0.0873 % / 0.3597 % ||T1||/||T2|| : 14.9236 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 | | 0.993097 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014353 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014034 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.014794 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.014794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199552 Printed all double excitations greater than 0.013372 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7368 % Double Excitation Contribution (+/-): 0.0362 % / 99.2270 % ||T1||/||T2|| : 0.0862 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 | | -0.080250 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.700863 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.700863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.017167 Printed all double excitations greater than 0.199262 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140358 3.819334 Converged root to diff. -0.000083 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -198.964216802511260 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5533 % Double Excitation Contribution (+/-): 0.0872 % / 0.3594 % ||T1||/||T2|| : 14.9289 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 | | 0.993098 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 223 | 0.014351 | | 3 1 7 1 | 2 2 1 3 | 36 12 | (-) 432 | 0.014027 | | 2 1 5 2 | 2 1 2 1 | 17 7 | (-) 1415 | -0.014772 | | 4 1 6 3 | 1 1 1 1 | 18 8 | (-) 1968 | -0.014772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.013367 ******************************************************************************* -------------------------- 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= 1.169107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1441735729 3.9231624846 2 0.5546713505 15.0933752274 3 1.0525771748 28.6420819132 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.960401166671915 @@ 6 2 -198.549903389103235 @@ 6 3 -198.051997564788138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1168 % Double Excitation Contribution : 28.8832 % ||T1||/||T2|| : 1.5691 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 | | 0.840962 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.519549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.168662 Printed all double excitations greater than 0.107486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1635 % Double Excitation Contribution : 74.8365 % ||T1||/||T2|| : 0.5799 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 | | -0.491228 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.839825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.100326 Printed all double excitations greater than 0.173016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6700 % Double Excitation Contribution : 99.3300 % ||T1||/||T2|| : 0.0821 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 | | -0.020726 | | 1 6 | 2 1 | 19 | | 0.059061 | | 5 2 | 1 1 | 7 | | -0.038343 | | 5 2 | 3 1 | 9 | | -0.026542 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.681120 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.715591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.016371 Printed all double excitations greater than 0.199329 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= 1.052577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144929 3.943709 2 0.558198 15.189354 3 1.055268 28.715297 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= 1.055268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144912 3.943247 2 0.558118 15.187172 3 1.055207 28.713649 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.049367527932475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4923 % Double Excitation Contribution : 28.5077 % ||T1||/||T2|| : 1.5836 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 | | 0.843188 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.515958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.169106 Printed all double excitations greater than 0.106785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9913 % Double Excitation Contribution : 75.0087 % ||T1||/||T2|| : 0.5772 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 | | -0.489362 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.840556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.099983 Printed all double excitations greater than 0.173215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6766 % Double Excitation Contribution : 99.3234 % ||T1||/||T2|| : 0.0825 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 | | -0.020833 | | 1 6 | 2 1 | 19 | | 0.059374 | | 5 2 | 1 1 | 7 | | -0.038614 | | 5 2 | 3 1 | 9 | | -0.026607 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | 155 | -0.681419 | | 6 1 1 1 | 2 1 3 3 | 6 11 | 1064 | 0.715214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.016451 Printed all double excitations greater than 0.199322 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= 0.558118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147737 4.020138 2 0.570754 15.530996 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= 0.570754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147671 4.018335 2 0.570475 15.523404 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= 0.570475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147673 4.018374 2 0.570481 15.523577 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 -198.534093781403101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7937 % Double Excitation Contribution : 27.2063 % ||T1||/||T2|| : 1.6357 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 | | 0.850858 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.503309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.170638 Printed all double excitations greater than 0.104319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.3515 % Double Excitation Contribution : 75.6485 % ||T1||/||T2|| : 0.5674 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 | | -0.482394 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.843386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.098694 Printed all double excitations greater than 0.173952 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149678 4.072945 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149668 4.072662 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.954907173984225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6503 % Double Excitation Contribution : 26.3497 % ||T1||/||T2|| : 1.6719 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 | | 0.855867 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | 293 | 0.494806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.171639 Printed all double excitations greater than 0.102664 ******************************************************************************* -------------------------- 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= 1.189528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1359988824 3.7007178412 2 0.4603483900 12.5267169101 3 1.0691526933 29.0931247158 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.968575857151166 @@ 6 2 -198.644226349575604 @@ 6 3 -198.035422046277944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2609 % Double Excitation Contribution (+/-): 0.0916 % / 6.6475 % ||T1||/||T2|| : 3.7201 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 | | 0.962129 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.247909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193143 Printed all double excitations greater than 0.051919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.1512 % Double Excitation Contribution (+/-): 0.9083 % / 51.9405 % ||T1||/||T2|| : 0.9446 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 | | 0.155253 | | 5 2 | 1 1 | 7 | | -0.665244 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.701655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.137333 Printed all double excitations greater than 0.145394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2671 % Double Excitation Contribution (+/-): 0.4875 % / 97.2454 % ||T1||/||T2|| : 0.1523 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 | | -0.047559 | | 1 6 | 2 1 | 19 | | 0.114326 | | 5 2 | 1 1 | 7 | | -0.038929 | | 5 2 | 3 1 | 9 | | -0.055160 | | 5 2 | 5 1 | 11 | | 0.031740 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.639292 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.739143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.030114 Printed all double excitations greater than 0.197720 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= 1.069153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136563 3.716062 2 0.464442 12.638117 3 1.072004 29.170722 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= 1.072004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136555 3.715840 2 0.464351 12.635646 3 1.071941 29.168991 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.032634026990735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4011 % Double Excitation Contribution (+/-): 0.0917 % / 6.5072 % ||T1||/||T2|| : 3.7622 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 | | 0.962857 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.245099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193288 Printed all double excitations greater than 0.051377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9003 % Double Excitation Contribution (+/-): 0.9147 % / 52.1850 % ||T1||/||T2|| : 0.9398 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 | | 0.156290 | | 5 2 | 1 1 | 7 | | -0.663028 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.703094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.136968 Printed all double excitations greater than 0.145739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2924 % Double Excitation Contribution (+/-): 0.4889 % / 97.2187 % ||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 6 | 1 1 | 18 | | -0.047745 | | 1 6 | 2 1 | 19 | | 0.115226 | | 5 2 | 1 1 | 7 | | -0.039264 | | 5 2 | 3 1 | 9 | | -0.055235 | | 5 2 | 5 1 | 11 | | 0.031780 | +-----------------------------------------------------------------------------+ | 5 2 1 1 | 5 1 2 3 | 11 5 | (-) 155 | -0.640466 | | 6 1 1 1 | 2 1 3 3 | 6 11 | (-) 1064 | -0.737894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.030281 Printed all double excitations greater than 0.197694 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= 0.464351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139014 3.782774 2 0.481123 13.092019 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= 0.481123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138955 3.781168 2 0.480730 13.081325 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= 0.480730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138956 3.781193 2 0.480739 13.081569 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 -198.623835908426656 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9309 % Double Excitation Contribution (+/-): 0.0925 % / 5.9767 % ||T1||/||T2|| : 3.9341 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 | | 0.965597 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.234165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193836 Printed all double excitations greater than 0.049271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8050 % Double Excitation Contribution (+/-): 0.9394 % / 53.2557 % ||T1||/||T2|| : 0.9193 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 | | 0.160468 | | 5 2 | 1 1 | 7 | | -0.653370 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.709495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.135359 Printed all double excitations greater than 0.147235 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140118 3.812816 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140119 3.812826 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 -198.964455969706677 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1503 % Double Excitation Contribution (+/-): 0.0928 % / 5.7569 % ||T1||/||T2|| : 4.0118 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 | | 0.966728 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 5 3 1 1 | 5 9 | (-) 293 | 0.229484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.194062 Printed all double excitations greater than 0.048372 ******************************************************************************* -------------------------- 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= 1.169107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1441735729 3.9231624846 2 0.5546713505 15.0933752274 3 1.0525771748 28.6420819132 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.960401166671915 @@ 7 2 -198.549903389103235 @@ 7 3 -198.051997564788138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1168 % Double Excitation Contribution : 28.8832 % ||T1||/||T2|| : 1.5691 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 | | 0.840962 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.519549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.168662 Printed all double excitations greater than 0.107486 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1635 % Double Excitation Contribution : 74.8365 % ||T1||/||T2|| : 0.5799 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 | | -0.491228 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.839825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.100326 Printed all double excitations greater than 0.173016 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6700 % Double Excitation Contribution : 99.3300 % ||T1||/||T2|| : 0.0821 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 | | -0.020726 | | 1 7 | 2 1 | 20 | | 0.059061 | | 5 3 | 1 1 | 8 | | -0.038343 | | 5 3 | 3 1 | 10 | | -0.026542 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.681120 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.715591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.016371 Printed all double excitations greater than 0.199329 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= 1.052577 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144929 3.943709 2 0.558198 15.189354 3 1.055268 28.715297 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= 1.055268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144912 3.943247 2 0.558118 15.187172 3 1.055207 28.713649 Converged root to diff. 0.000061 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.049367527932475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9432 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.4923 % Double Excitation Contribution : 28.5077 % ||T1||/||T2|| : 1.5836 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 | | 0.843188 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.515958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.169106 Printed all double excitations greater than 0.106785 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9913 % Double Excitation Contribution : 75.0087 % ||T1||/||T2|| : 0.5772 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 | | -0.489362 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.840556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.099983 Printed all double excitations greater than 0.173215 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6766 % Double Excitation Contribution : 99.3234 % ||T1||/||T2|| : 0.0825 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 | | -0.020833 | | 1 7 | 2 1 | 20 | | 0.059374 | | 5 3 | 1 1 | 8 | | -0.038614 | | 5 3 | 3 1 | 10 | | -0.026607 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | 156 | -0.681419 | | 4 1 6 1 | 1 2 1 3 | 18 12 | 1398 | 0.715214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.016451 Printed all double excitations greater than 0.199322 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= 0.558118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147737 4.020138 2 0.570754 15.530996 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= 0.570754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147671 4.018335 2 0.570475 15.523404 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= 0.570475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147673 4.018374 2 0.570481 15.523577 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 -198.534093781403101 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7937 % Double Excitation Contribution : 27.2063 % ||T1||/||T2|| : 1.6357 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 | | 0.850858 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.503309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.170638 Printed all double excitations greater than 0.104319 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.3515 % Double Excitation Contribution : 75.6485 % ||T1||/||T2|| : 0.5674 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 | | -0.482394 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.843386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.098694 Printed all double excitations greater than 0.173952 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149678 4.072945 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149678 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149668 4.072662 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.954907173984253 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6503 % Double Excitation Contribution : 26.3497 % ||T1||/||T2|| : 1.6719 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 | | 0.855867 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | 294 | 0.494806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.171639 Printed all double excitations greater than 0.102664 ******************************************************************************* -------------------------- 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= 1.189528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1359988824 3.7007178412 2 0.4603483900 12.5267169101 3 1.0691526933 29.0931247158 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.968575857151166 @@ 7 2 -198.644226349575632 @@ 7 3 -198.035422046277944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2609 % Double Excitation Contribution (+/-): 0.0916 % / 6.6475 % ||T1||/||T2|| : 3.7201 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 | | 0.962129 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.247909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193143 Printed all double excitations greater than 0.051919 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5267 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.1512 % Double Excitation Contribution (+/-): 0.9083 % / 51.9405 % ||T1||/||T2|| : 0.9446 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 | | 0.155253 | | 5 3 | 1 1 | 8 | | -0.665244 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.701655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.137333 Printed all double excitations greater than 0.145394 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2671 % Double Excitation Contribution (+/-): 0.4875 % / 97.2454 % ||T1||/||T2|| : 0.1523 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 | | -0.047559 | | 1 7 | 2 1 | 20 | | 0.114326 | | 5 3 | 1 1 | 8 | | -0.038929 | | 5 3 | 3 1 | 10 | | -0.055160 | | 5 3 | 5 1 | 12 | | 0.031740 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.639292 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.739143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.030114 Printed all double excitations greater than 0.197720 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= 1.069153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136563 3.716062 2 0.464442 12.638117 3 1.072004 29.170722 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= 1.072004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136555 3.715840 2 0.464351 12.635646 3 1.071941 29.168991 Converged root to diff. 0.000064 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.032634026990763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4011 % Double Excitation Contribution (+/-): 0.0917 % / 6.5072 % ||T1||/||T2|| : 3.7622 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 | | 0.962857 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.245099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193288 Printed all double excitations greater than 0.051377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.9003 % Double Excitation Contribution (+/-): 0.9147 % / 52.1850 % ||T1||/||T2|| : 0.9398 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 | | 0.156290 | | 5 3 | 1 1 | 8 | | -0.663028 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.703094 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.136968 Printed all double excitations greater than 0.145739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1690 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2924 % Double Excitation Contribution (+/-): 0.4889 % / 97.2187 % ||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 7 | 1 1 | 19 | | -0.047745 | | 1 7 | 2 1 | 20 | | 0.115226 | | 5 3 | 1 1 | 8 | | -0.039264 | | 5 3 | 3 1 | 10 | | -0.055235 | | 5 3 | 5 1 | 12 | | 0.031780 | +-----------------------------------------------------------------------------+ | 5 3 1 1 | 6 1 2 3 | 12 5 | (-) 156 | -0.640466 | | 4 1 6 1 | 1 2 1 3 | 18 12 | (-) 1398 | -0.737894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.030281 Printed all double excitations greater than 0.197694 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= 0.464351 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139014 3.782774 2 0.481123 13.092019 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= 0.481123 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138955 3.781168 2 0.480730 13.081325 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= 0.480730 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138956 3.781193 2 0.480739 13.081569 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 -198.623835908426685 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9309 % Double Excitation Contribution (+/-): 0.0925 % / 5.9767 % ||T1||/||T2|| : 3.9341 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 | | 0.965597 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.234165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193836 Printed all double excitations greater than 0.049271 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.8050 % Double Excitation Contribution (+/-): 0.9394 % / 53.2557 % ||T1||/||T2|| : 0.9193 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 | | 0.160468 | | 5 3 | 1 1 | 8 | | -0.653370 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.709495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.135359 Printed all double excitations greater than 0.147235 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138956 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140118 3.812816 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140119 3.812826 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 -198.964455969706705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1503 % Double Excitation Contribution (+/-): 0.0928 % / 5.7569 % ||T1||/||T2|| : 4.0118 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 | | 0.966728 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 2 1 1 | 6 9 | (-) 294 | 0.229484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.194062 Printed all double excitations greater than 0.048372 ******************************************************************************* -------------------------- 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= 1.399537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1990395622 5.4161419987 2 0.5412293849 14.7276007393 3 1.3952618882 37.9670073136 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.905535177400282 @@ 8 2 -198.563345354613745 @@ 8 3 -197.709312851341679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0173 % Double Excitation Contribution : 99.9827 % ||T1||/||T2|| : 0.0132 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 | | -0.006691 | | 3 6 | 1 1 | 10 | | 0.006691 | | 6 3 | 1 1 | 6 | | 0.005302 | | 6 3 | 2 1 | 7 | | 0.002659 | | 7 2 | 1 1 | 4 | | -0.005302 | | 7 2 | 2 1 | 5 | | -0.002659 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703565 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.002633 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7276 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0317 % Double Excitation Contribution : 99.9683 % ||T1||/||T2|| : 0.0178 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 | | -0.009063 | | 2 7 | 2 1 | 13 | | -0.003579 | | 3 6 | 1 1 | 10 | | -0.009063 | | 3 6 | 2 1 | 11 | | -0.003579 | | 6 3 | 1 1 | 6 | | -0.007339 | | 7 2 | 1 1 | 4 | | -0.007339 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697989 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.003562 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1877 % Double Excitation Contribution : 5.8123 % ||T1||/||T2|| : 4.0255 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 | | -0.675551 | | 3 6 | 1 1 | 10 | | 0.675551 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.124494 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.124495 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.052905 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.052905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194101 Printed all double excitations greater than 0.048218 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= 1.395262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199158 5.419351 2 0.541636 14.738653 3 1.395265 37.967095 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.709309641965149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0173 % Double Excitation Contribution : 99.9827 % ||T1||/||T2|| : 0.0132 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 | | -0.006693 | | 3 6 | 1 1 | 10 | | 0.006693 | | 6 3 | 1 1 | 6 | | 0.005302 | | 6 3 | 2 1 | 7 | | 0.002659 | | 7 2 | 1 1 | 4 | | -0.005302 | | 7 2 | 2 1 | 5 | | -0.002659 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703565 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.002634 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0318 % Double Excitation Contribution : 99.9682 % ||T1||/||T2|| : 0.0178 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 | | -0.009068 | | 2 7 | 2 1 | 13 | | -0.003580 | | 3 6 | 1 1 | 10 | | -0.009068 | | 3 6 | 2 1 | 11 | | -0.003580 | | 6 3 | 1 1 | 6 | | -0.007346 | | 7 2 | 1 1 | 4 | | -0.007346 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.697974 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.697974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003564 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1901 % Double Excitation Contribution : 5.8099 % ||T1||/||T2|| : 4.0264 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 | | -0.675565 | | 3 6 | 1 1 | 10 | | 0.675564 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | 160 | 0.124465 | | 5 3 1 2 | 6 2 3 1 | 18 5 | 162 | -0.124465 | | 7 3 3 2 | 2 2 1 1 | 22 5 | 166 | -0.052880 | | 1 3 5 2 | 2 2 1 1 | 24 5 | 168 | 0.052880 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194103 Printed all double excitations greater than 0.048207 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= 0.541636 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218682 5.950627 2 0.601349 16.363549 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= 0.601349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217529 5.919278 2 0.598190 16.277565 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= 0.598190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217591 5.920956 2 0.598360 16.282192 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= 0.598360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217588 5.920866 2 0.598350 16.281942 Converged root to diff. 0.000009 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.506224356883223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0186 % Double Excitation Contribution : 99.9814 % ||T1||/||T2|| : 0.0136 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 | | -0.007031 | | 3 6 | 1 1 | 10 | | 0.007031 | | 6 3 | 1 1 | 6 | | 0.005448 | | 7 2 | 1 1 | 4 | | -0.005448 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703567 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.002726 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0434 % Double Excitation Contribution : 99.9566 % ||T1||/||T2|| : 0.0208 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 | | -0.011025 | | 3 6 | 1 1 | 10 | | -0.011025 | | 6 3 | 1 1 | 6 | | -0.008485 | | 7 2 | 1 1 | 4 | | -0.008485 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.695595 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | -0.695595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.004167 Printed all double excitations greater than 0.199957 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217588 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224503 6.109029 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224385 6.105837 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224387 6.105891 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 -198.880187364547226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0190 % Double Excitation Contribution : 99.9810 % ||T1||/||T2|| : 0.0138 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 | | -0.007134 | | 3 6 | 1 1 | 10 | | 0.007134 | | 6 3 | 1 1 | 6 | | 0.005504 | | 7 2 | 1 1 | 4 | | -0.005504 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | 624 | -0.703568 | | 3 1 5 2 | 2 2 2 1 | 17 8 | 1175 | 0.703568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.002757 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- 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= 1.355882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2025979963 5.5129719184 2 0.4478910379 12.1877351175 3 1.3510303183 36.7634050703 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.901976743219763 @@ 8 2 -198.656683701617169 @@ 8 3 -197.753544421264564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0694 % Double Excitation Contribution (+/-): 0.0370 % / 99.8935 % ||T1||/||T2|| : 0.0264 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 | | 0.013371 | | 3 6 | 1 1 | 10 | | 0.013371 | | 6 3 | 1 1 | 6 | | -0.010584 | | 6 3 | 2 1 | 7 | | -0.005348 | | 7 2 | 1 1 | 4 | | -0.010584 | | 7 2 | 2 1 | 5 | | -0.005348 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703255 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.005270 Printed all double excitations greater than 0.199931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1877 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1061 % Double Excitation Contribution (+/-): 0.0636 % / 99.8303 % ||T1||/||T2|| : 0.0326 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 | | 0.016247 | | 2 7 | 2 1 | 13 | | 0.006875 | | 3 6 | 1 1 | 10 | | -0.016247 | | 3 6 | 2 1 | 11 | | -0.006875 | | 6 3 | 1 1 | 6 | | 0.013469 | | 7 2 | 1 1 | 4 | | -0.013469 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697772 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.006514 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7634 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1822 % Double Excitation Contribution (+/-): 0.3907 % / 1.4271 % ||T1||/||T2|| : 7.3492 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 | | 0.675854 | | 3 6 | 1 1 | 10 | | 0.675854 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.056049 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.056049 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.034796 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.035958 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.034796 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.035958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198174 Printed all double excitations greater than 0.026965 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= 1.351030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202728 5.516511 2 0.448360 12.200498 3 1.351034 36.763515 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.753540369851152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0695 % Double Excitation Contribution (+/-): 0.0370 % / 99.8935 % ||T1||/||T2|| : 0.0264 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 | | 0.013376 | | 3 6 | 1 1 | 10 | | 0.013376 | | 6 3 | 1 1 | 6 | | -0.010586 | | 6 3 | 2 1 | 7 | | -0.005348 | | 7 2 | 1 1 | 4 | | -0.010586 | | 7 2 | 2 1 | 5 | | -0.005348 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703255 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703255 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.005271 Printed all double excitations greater than 0.199931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2005 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1063 % Double Excitation Contribution (+/-): 0.0636 % / 99.8301 % ||T1||/||T2|| : 0.0326 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 | | 0.016267 | | 2 7 | 2 1 | 13 | | 0.006877 | | 3 6 | 1 1 | 10 | | -0.016267 | | 3 6 | 2 1 | 11 | | -0.006877 | | 6 3 | 1 1 | 6 | | 0.013482 | | 7 2 | 1 1 | 4 | | -0.013482 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.697755 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.697755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.006520 Printed all double excitations greater than 0.199894 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1829 % Double Excitation Contribution (+/-): 0.3905 % / 1.4266 % ||T1||/||T2|| : 7.3508 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 | | 0.675863 | | 3 6 | 1 1 | 10 | | 0.675863 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 4 2 3 1 | 16 5 | (-) 160 | 0.056035 | | 5 3 1 2 | 6 2 3 1 | 18 5 | (-) 162 | 0.056035 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (+) 611 | -0.034786 | | 6 4 1 2 | 1 1 3 1 | 5 7 | (-) 611 | 0.035956 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (+) 1163 | -0.034786 | | 7 1 1 2 | 1 2 3 1 | 5 8 | (-) 1163 | 0.035956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026960 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= 0.448360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222676 6.059334 2 0.511835 13.927741 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= 0.511835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221499 6.027288 2 0.508499 13.836950 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= 0.508499 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221561 6.028989 2 0.508677 13.841799 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= 0.508677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221558 6.028898 2 0.508667 13.841539 Converged root to diff. 0.000010 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -198.595907514895174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0743 % Double Excitation Contribution (+/-): 0.0361 % / 99.8896 % ||T1||/||T2|| : 0.0273 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 | | 0.014033 | | 3 6 | 1 1 | 10 | | 0.014033 | | 6 3 | 1 1 | 6 | | -0.010880 | | 7 2 | 1 1 | 4 | | -0.010880 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703249 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703249 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.005453 Printed all double excitations greater than 0.199926 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1482 % Double Excitation Contribution (+/-): 0.0640 % / 99.7878 % ||T1||/||T2|| : 0.0385 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 | | 0.020100 | | 3 6 | 1 1 | 10 | | -0.020100 | | 6 3 | 1 1 | 6 | | 0.015747 | | 7 2 | 1 1 | 4 | | -0.015747 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.695161 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | -0.695161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.007700 Printed all double excitations greater than 0.199852 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221558 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226664 6.167832 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226664 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226577 6.165487 Converged root to diff. 0.000086 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -198.877997261212954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0756 % Double Excitation Contribution (+/-): 0.0359 % / 99.8885 % ||T1||/||T2|| : 0.0275 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 | | 0.014182 | | 3 6 | 1 1 | 10 | | 0.014182 | | 6 3 | 1 1 | 6 | | -0.010965 | | 7 2 | 1 1 | 4 | | -0.010965 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 18 7 | (-) 624 | 0.703247 | | 3 1 5 2 | 2 2 2 1 | 17 8 | (-) 1175 | 0.703247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.005498 Printed all double excitations greater than 0.199924 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6556329158 Total MP2 energy: -199.0811782463 Total CC2 energy: -199.0896964104 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9460550 | 25.74347 | 207635.081 | 86.18 | | ^1Ag | 2 | 1.3083330 | 35.60155 | 287145.893 | 32.83 | | ^1Ag | 3 | 1.3486019 | 36.69733 | 295983.909 | 0.67 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8644665 | 23.52333 | 189728.473 | 98.73 | | ^3Ag | 2 | 1.3480169 | 36.68140 | 295855.501 | 99.12 | | ^3Ag | 3 | 1.4157538 | 38.52462 | 310722.035 | 98.13 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1122306 | 3.05395 | 24631.773 | 94.36 | | ^1B3u | 2 | 1.4107232 | 38.38773 | 309617.954 | 35.52 | | ^1B3u | 3 | 1.4586249 | 39.69120 | 320131.165 | 75.85 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0699944 | 1.90465 | 15362.005 | 98.61 | | ^3B3u | 2 | 1.3876073 | 37.75871 | 304544.592 | 73.83 | | ^3B3u | 3 | 1.4308196 | 38.93458 | 314028.597 | 89.85 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1122306 | 3.05395 | 24631.773 | 94.36 | | ^1B2u | 2 | 1.4107232 | 38.38773 | 309617.954 | 35.52 | | ^1B2u | 3 | 1.4586249 | 39.69120 | 320131.165 | 75.85 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0699944 | 1.90465 | 15362.005 | 98.61 | | ^3B2u | 2 | 1.3876073 | 37.75871 | 304544.592 | 73.83 | | ^3B2u | 3 | 1.4308196 | 38.93458 | 314028.597 | 89.85 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3486019 | 36.69733 | 295983.907 | 0.34 | | ^1B1g | 2 | 1.4521517 | 39.51506 | 318710.456 | 92.97 | | ^1B1g | 3 | 1.4567380 | 39.63986 | 319717.041 | 89.11 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3485792 | 36.69671 | 295978.912 | 1.42 | | ^3B1g | 2 | 1.4157542 | 38.52463 | 310722.131 | 98.13 | | ^3B1g | 3 | 1.4503765 | 39.46675 | 318320.841 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5238909 | 14.25580 | 114980.756 | 97.09 | | ^1B1u | 2 | 1.0858622 | 29.54781 | 238319.197 | 86.92 | | ^1B1u | 3 | 1.3795101 | 37.53838 | 302767.458 | 91.59 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1428606 | 3.88744 | 31354.287 | 99.62 | | ^3B1u | 2 | 1.0084743 | 27.44198 | 221334.514 | 98.66 | | ^3B1u | 3 | 1.2845918 | 34.95552 | 281935.299 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1911967 | 5.20273 | 41962.831 | 92.93 | | ^1B2g | 2 | 1.3385994 | 36.42514 | 293788.617 | 19.64 | | ^1B2g | 3 | 1.5278330 | 41.57445 | 335320.578 | 88.66 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1598874 | 4.35076 | 35091.227 | 98.40 | | ^3B2g | 2 | 1.3144165 | 35.76709 | 288481.083 | 48.33 | | ^3B2g | 3 | 1.4944137 | 40.66507 | 327985.896 | 98.46 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1911967 | 5.20273 | 41962.831 | 92.93 | | ^1B3g | 2 | 1.3385994 | 36.42514 | 293788.617 | 19.64 | | ^1B3g | 3 | 1.5278330 | 41.57445 | 335320.578 | 88.66 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1598874 | 4.35076 | 35091.227 | 98.40 | | ^3B3g | 2 | 1.3144165 | 35.76709 | 288481.083 | 48.33 | | ^3B3g | 3 | 1.4944137 | 40.66507 | 327985.896 | 98.46 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3732243 | 37.36733 | 301387.896 | 92.36 | | ^1Au | 2 | 1.3795123 | 37.53844 | 302767.945 | 91.59 | | ^1Au | 3 | 1.4395112 | 39.17109 | 315936.198 | 2.15 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3395360 | 36.45063 | 293994.178 | 97.79 | | ^3Au | 2 | 1.3734270 | 37.37285 | 301432.391 | 96.85 | | ^3Au | 3 | 1.4387600 | 39.15065 | 315771.325 | 3.95 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1436413630 2 ^1Ag -197.7813634426 3 ^1Ag -197.7410944771 1 ^3Ag -198.2252298737 2 ^3Ag -197.7416795472 3 ^3Ag -197.6739426337 1 ^1B3u -198.9774657936 2 ^1B3u -197.6789732004 3 ^1B3u -197.6310714866 1 ^3B3u -199.0197019631 2 ^3B3u -197.7020891387 3 ^3B3u -197.6588768291 1 ^1B2u -198.9774657936 2 ^1B2u -197.6789732004 3 ^1B2u -197.6310714866 1 ^3B2u -199.0197019631 2 ^3B2u -197.7020891387 3 ^3B2u -197.6588768291 1 ^1B1g -197.7410944870 2 ^1B1g -197.6375447112 3 ^1B1g -197.6329583725 1 ^3B1g -197.7411172465 2 ^3B1g -197.6739421971 3 ^3B1g -197.6393199276 1 ^1B1u -198.5658055323 2 ^1B1u -198.0038342400 3 ^1B1u -197.7101863553 1 ^3B1u -198.9468357651 2 ^3B1u -198.0812221540 3 ^3B1u -197.8051046566 1 ^1B2g -198.8984996826 2 ^1B2g -197.7510969638 3 ^1B2g -197.5618634280 1 ^3B2g -198.9298090122 2 ^3B2g -197.7752798698 3 ^3B2g -197.5952826985 1 ^1B3g -198.8984996826 2 ^1B3g -197.7510969638 3 ^1B3g -197.5618634280 1 ^3B3g -198.9298090122 2 ^3B3g -197.7752798698 3 ^3B3g -197.5952826985 1 ^1Au -197.7164721005 2 ^1Au -197.7101841350 3 ^1Au -197.6501851619 1 ^3Au -197.7501603613 2 ^3Au -197.7162693666 3 ^3Au -197.6509363767 Total SCF energy: -198.6556329158 Total RSTAR energy: -199.0896964104 Total CCSD energy: -199.0909128570 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3040742 | 8.27428 | 66736.563 | 0.04 | | ^1Ag | 2 | 0.3080072 | 8.38130 | 67599.763 | 0.11 | | ^1Ag | 3 | 0.7213643 | 19.62932 | 158321.168 | 22.30 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8561370 | 23.29667 | 187900.358 | 97.95 | | ^3Ag | 2 | 1.3417501 | 36.51088 | 294480.114 | 98.71 | | ^3Ag | 3 | 1.4199932 | 38.63998 | 311652.483 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1025325 | 2.79005 | 22503.282 | 88.77 | | ^1B3u | 2 | 0.7264466 | 19.76762 | 159436.606 | 10.52 | | ^1B3u | 3 | 1.1836778 | 32.20951 | 259787.239 | 0.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0666057 | 1.81243 | 14618.257 | 97.77 | | ^3B3u | 2 | 0.6572424 | 17.88448 | 144248.035 | 22.46 | | ^3B3u | 3 | 1.1379105 | 30.96412 | 249742.493 | 2.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1025325 | 2.79005 | 22503.282 | 88.77 | | ^1B2u | 2 | 0.7264466 | 19.76762 | 159436.606 | 10.52 | | ^1B2u | 3 | 1.1836778 | 32.20951 | 259787.239 | 0.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0666057 | 1.81243 | 14618.257 | 97.77 | | ^3B2u | 2 | 0.6572424 | 17.88448 | 144248.035 | 22.46 | | ^3B2u | 3 | 1.1379105 | 30.96412 | 249742.493 | 2.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3040732 | 8.27425 | 66736.352 | 0.02 | | ^1B1g | 2 | 0.8103024 | 22.04945 | 177840.822 | 0.10 | | ^1B1g | 3 | 1.4732326 | 40.08870 | 323337.175 | 95.32 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2978521 | 8.10497 | 65370.986 | 0.09 | | ^3B1g | 2 | 0.7258347 | 19.75097 | 159302.306 | 0.36 | | ^3B1g | 3 | 1.4199932 | 38.63998 | 311652.483 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5254756 | 14.29892 | 115328.555 | 93.61 | | ^1B1u | 2 | 0.7920348 | 21.55236 | 173831.551 | 0.11 | | ^1B1u | 3 | 0.8295125 | 22.57218 | 182056.949 | 6.50 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1335736 | 3.63472 | 29316.007 | 99.60 | | ^3B1u | 2 | 0.3220428 | 8.76323 | 70680.222 | 0.27 | | ^3B1u | 3 | 0.9923680 | 27.00371 | 217799.593 | 96.78 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1632983 | 4.44357 | 35839.825 | 81.63 | | ^1B2g | 2 | 0.6645340 | 18.08289 | 145848.357 | 18.40 | | ^1B2g | 3 | 1.1691074 | 31.81303 | 256589.412 | 0.91 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1472155 | 4.00594 | 32310.057 | 96.35 | | ^3B2g | 2 | 0.5816235 | 15.82678 | 127651.599 | 36.46 | | ^3B2g | 3 | 1.1895282 | 32.36871 | 261071.250 | 3.42 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1632983 | 4.44357 | 35839.825 | 81.63 | | ^1B3g | 2 | 0.6645340 | 18.08289 | 145848.357 | 18.40 | | ^1B3g | 3 | 1.1691074 | 31.81303 | 256589.412 | 0.91 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1472155 | 4.00594 | 32310.057 | 96.35 | | ^3B3g | 2 | 0.5816235 | 15.82678 | 127651.599 | 36.46 | | ^3B3g | 3 | 1.1895282 | 32.36871 | 261071.250 | 3.42 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3185451 | 8.66805 | 69912.568 | 0.02 | | ^1Au | 2 | 0.7920348 | 21.55236 | 173831.551 | 0.11 | | ^1Au | 3 | 1.3995371 | 38.08334 | 307162.892 | 95.91 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3205745 | 8.72327 | 70357.959 | 0.10 | | ^3Au | 2 | 0.7032910 | 19.13752 | 154354.525 | 0.36 | | ^3Au | 3 | 1.3558819 | 36.89542 | 297581.678 | 98.74 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7868386979 2 ^1Ag -198.7829056712 3 ^1Ag -198.3695485305 1 ^3Ag -198.2347758223 2 ^3Ag -197.7491627214 3 ^3Ag -197.6709196505 1 ^1B3u -198.9883803594 2 ^1B3u -198.3644662227 3 ^1B3u -197.9072350900 1 ^3B3u -199.0243071777 2 ^3B3u -198.4336704452 3 ^3B3u -197.9530023216 1 ^1B2u -198.9883803594 2 ^1B2u -198.3644662227 3 ^1B2u -197.9072350900 1 ^3B2u -199.0243071777 2 ^3B2u -198.4336704452 3 ^3B2u -197.9530023216 1 ^1B1g -198.7868396625 2 ^1B1g -198.2806104444 3 ^1B1g -197.6176802742 1 ^3B1g -198.7930607273 2 ^3B1g -198.3650781378 3 ^3B1g -197.6709196504 1 ^1B1u -198.5654372907 2 ^1B1u -198.2988780242 3 ^1B1u -198.2614003549 1 ^3B1u -198.9573392985 2 ^3B1u -198.7688700672 3 ^3B1u -198.0985448852 1 ^1B2g -198.9276145961 2 ^1B2g -198.4263788390 3 ^1B2g -197.9218054645 1 ^3B2g -198.9436974021 2 ^3B2g -198.5092893724 3 ^3B2g -197.9013847050 1 ^1B3g -198.9276145961 2 ^1B3g -198.4263788390 3 ^1B3g -197.9218054645 1 ^3B3g -198.9436974021 2 ^3B3g -198.5092893724 3 ^3B3g -197.9013847050 1 ^1Au -198.7723677558 2 ^1Au -198.2988780243 3 ^1Au -197.6913757316 1 ^3Au -198.7703384063 2 ^3Au -198.3876218855 3 ^3Au -197.7350309527 Total SCF energy: -198.6556329158 Total RSTAR energy: -199.0909128570 Total CC3 energy: -199.1045747396 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2068444 | 5.62852 | 45397.096 | 0.04 | | ^1Ag | 2 | 0.2128048 | 5.79071 | 46705.252 | 0.09 | | ^1Ag | 3 | 0.6193100 | 16.85228 | 135922.837 | 11.52 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8559441 | 23.29142 | 187858.010 | 97.42 | | ^3Ag | 2 | 1.3317157 | 36.23783 | 292277.820 | 92.36 | | ^3Ag | 3 | 1.3591130 | 36.98335 | 298290.832 | 48.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0982886 | 2.67457 | 21571.861 | 85.00 | | ^1B3u | 2 | 0.6237471 | 16.97302 | 136896.668 | 12.94 | | ^1B3u | 3 | 1.0645775 | 28.96863 | 233647.757 | 0.65 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0664912 | 1.80932 | 14593.139 | 97.03 | | ^3B3u | 2 | 0.5506738 | 14.98460 | 120858.928 | 26.02 | | ^3B3u | 3 | 1.0138842 | 27.58919 | 222521.860 | 1.79 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0982886 | 2.67457 | 21571.861 | 85.00 | | ^1B2u | 2 | 0.6237471 | 16.97302 | 136896.668 | 12.94 | | ^1B2u | 3 | 1.0645775 | 28.96863 | 233647.757 | 0.65 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0664912 | 1.80932 | 14593.139 | 97.03 | | ^3B2u | 2 | 0.5506738 | 14.98460 | 120858.928 | 26.02 | | ^3B2u | 3 | 1.0138842 | 27.58919 | 222521.860 | 1.79 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2068451 | 5.62854 | 45397.242 | 0.02 | | ^1B1g | 2 | 0.6198652 | 16.86739 | 136044.688 | 0.04 | | ^1B1g | 3 | 1.4658084 | 39.88667 | 321707.745 | 91.86 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1976912 | 5.37945 | 43388.207 | 0.07 | | ^3B1g | 2 | 0.5370768 | 14.61460 | 117874.727 | 0.15 | | ^3B1g | 3 | 1.4115899 | 38.41132 | 309808.171 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5011922 | 13.63813 | 109998.967 | 90.41 | | ^1B1u | 2 | 0.5983514 | 16.28197 | 131322.955 | 0.04 | | ^1B1u | 3 | 0.6635580 | 18.05633 | 145634.141 | 6.93 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1403579 | 3.81933 | 30805.006 | 99.55 | | ^3B1u | 2 | 0.2283182 | 6.21285 | 50110.052 | 0.74 | | ^3B1u | 3 | 0.9840057 | 26.77616 | 215964.279 | 94.38 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1496676 | 4.07266 | 32848.233 | 73.65 | | ^1B2g | 2 | 0.5704810 | 15.52358 | 125206.097 | 24.35 | | ^1B2g | 3 | 1.0552072 | 28.71365 | 231591.212 | 0.68 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1401188 | 3.81283 | 30752.515 | 94.15 | | ^3B2g | 2 | 0.4807388 | 13.08157 | 105509.977 | 45.80 | | ^3B2g | 3 | 1.0719407 | 29.16899 | 235263.791 | 2.29 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1496676 | 4.07266 | 32848.233 | 73.65 | | ^1B3g | 2 | 0.5704810 | 15.52358 | 125206.097 | 24.35 | | ^1B3g | 3 | 1.0552072 | 28.71365 | 231591.212 | 0.68 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1401188 | 3.81283 | 30752.515 | 94.15 | | ^3B3g | 2 | 0.4807388 | 13.08157 | 105509.977 | 45.80 | | ^3B3g | 3 | 1.0719407 | 29.16899 | 235263.791 | 2.29 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2243874 | 6.10589 | 49247.336 | 0.02 | | ^1Au | 2 | 0.5983504 | 16.28194 | 131322.728 | 0.04 | | ^1Au | 3 | 1.3952651 | 37.96709 | 306225.290 | 94.19 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2265775 | 6.16549 | 49728.008 | 0.08 | | ^3Au | 2 | 0.5086672 | 13.84154 | 111639.551 | 0.15 | | ^3Au | 3 | 1.3510344 | 36.76352 | 296517.768 | 98.18 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8977303483 2 ^1Ag -198.8917699511 3 ^1Ag -198.4852647179 1 ^3Ag -198.2486306562 2 ^3Ag -197.7728589917 3 ^3Ag -197.7454616938 1 ^1B3u -199.0062861083 2 ^1B3u -198.4808276204 3 ^1B3u -198.0399972188 1 ^3B3u -199.0380835038 2 ^3B3u -198.5539009417 3 ^3B3u -198.0906905330 1 ^1B2u -199.0062861083 2 ^1B2u -198.4808276204 3 ^1B2u -198.0399972188 1 ^3B2u -199.0380835038 2 ^3B2u -198.5539009417 3 ^3B2u -198.0906905330 1 ^1B1g -198.8977296855 2 ^1B1g -198.4847095243 3 ^1B1g -197.6387663857 1 ^3B1g -198.9068835211 2 ^3B1g -198.5674979609 3 ^3B1g -197.6929848359 1 ^1B1u -198.6033825655 2 ^1B1u -198.5062233256 3 ^1B1u -198.4410167633 1 ^3B1u -198.9642168025 2 ^3B1u -198.8762565397 3 ^3B1u -198.1205690746 1 ^1B2g -198.9549071740 2 ^1B2g -198.5340937814 3 ^1B2g -198.0493675279 1 ^3B2g -198.9644559697 2 ^3B2g -198.6238359084 3 ^3B2g -198.0326340270 1 ^1B3g -198.9549071740 2 ^1B3g -198.5340937814 3 ^1B3g -198.0493675279 1 ^3B3g -198.9644559697 2 ^3B3g -198.6238359084 3 ^3B3g -198.0326340270 1 ^1Au -198.8801873645 2 ^1Au -198.5062243569 3 ^1Au -197.7093096420 1 ^3Au -198.8779972612 2 ^3Au -198.5959075149 3 ^3Au -197.7535403699 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2092.373 379.806 Date and time (Linux) : Wed Oct 9 09:59:15 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 34 minutes 53 seconds Total wall time used in DALTON: 6 minutes 20 seconds Date and time (Linux) : Wed Oct 9 09:59:15 2019 Host name : nazare020.cluster