************************************************************************ *************** 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 10:03:27 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/F2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=9.0 Atoms=2 F 0.0000000 0.0000000000 0.000 F 0.00000000 0.0000000000 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 10:03:27 2019 Host name : nazare070.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 18 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 18 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -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 0.006 .-----------------------------------. | --- 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 10:03:27 2019 Host name : nazare070.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 10:03:27 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4466 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -26.4464 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster MP2 energy : -199.0739931324870611 Iter. 1: Coupled cluster CC2 energy : -199.0740389554433420 Iter. 2: Coupled cluster CC2 energy : -199.0809443436600077 Iter. 3: Coupled cluster CC2 energy : -199.0824917308868862 Iter. 4: Coupled cluster CC2 energy : -199.0824876964790064 Iter. 5: Coupled cluster CC2 energy : -199.0824918750062977 Iter. 6: Coupled cluster CC2 energy : -199.0824924657993620 Iter. 7: Coupled cluster CC2 energy : -199.0824927072869741 Iter. 8: Coupled cluster CC2 energy : -199.0824926386808045 Iter. 9: Coupled cluster CC2 energy : -199.0824926354630122 CC2 energy converged to within 0.10D-07 is -199.082492635463 Final 2-norm of the CC vector function: 3.97474178D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6556329158 Total MP2 energy: -199.0739931325 Total CC2 energy: -199.0824926355 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.798 Start vector guessed from diagonal ... selected element no.415 Start vector guessed from diagonal ... selected element no.619 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9471079781 25.7721190800 2 1.3084537640 35.6048380934 3 1.3486018041 36.6973218383 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.135384657376164 @@ 1 2 -197.774038871454650 @@ 1 3 -197.733890831338840 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1303 % Double Excitation Contribution : 13.8697 % ||T1||/||T2|| : 2.4920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | -0.921985 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | 768 | -0.210130 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.258020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.185613 Printed all double excitations greater than 0.074484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 32.8874 % Double Excitation Contribution : 67.1126 % ||T1||/||T2|| : 0.7000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.410174 | | 5 5 | 1 1 | 15 | | -0.375094 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | 0.784348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.114695 Printed all double excitations greater than 0.163845 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 : 0.6744 % Double Excitation Contribution : 99.3256 % ||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 | 21 | | 0.057455 | | 7 7 | 1 1 | 23 | | -0.057455 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.704585 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.704585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.016424 Printed all double excitations greater than 0.199325 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8652752957 23.5453385194 2 1.3478900987 36.6779553489 3 1.4155784088 38.5198479601 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.217217339736607 @@ 1 2 -197.734602536749804 @@ 1 3 -197.666914226703256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7309 % Double Excitation Contribution (+/-): 0.2284 % / 1.0407 % ||T1||/||T2|| : 8.8201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.986880 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.063214 | | 1 5 5 1 | 2 1 1 2 | 18 7 | (-) 906 | -0.025502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198727 Printed all double excitations greater than 0.022531 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.6780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1166 % Double Excitation Contribution (+/-): 0.3444 % / 0.5390 % ||T1||/||T2|| : 10.5926 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.630445 | | 3 3 | 1 1 | 13 | | 0.630445 | | 6 6 | 1 1 | 21 | | 0.289139 | | 7 7 | 1 1 | 23 | | 0.289139 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.032952 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | -0.032952 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.042589 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.042589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.199115 Printed all double excitations greater than 0.018798 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.5198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1358 % Double Excitation Contribution (+/-): 0.7671 % / 1.0971 % ||T1||/||T2|| : 7.2556 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.681916 | | 3 3 | 1 1 | 13 | | -0.681916 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (+) 381 | -0.050894 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (+) 584 | 0.050894 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.056548 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.056548 | | 3 2 7 6 | 1 1 1 1 | 24 22 | (-) 1044 | -0.027910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027307 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.791 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1122021483 3.0531757653 2 1.4106421324 38.3855250464 3 1.4585997607 39.6905184963 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.970290487210747 @@ 2 2 -197.671850503102917 @@ 2 3 -197.623892874788794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3629 % Double Excitation Contribution : 5.6371 % ||T1||/||T2|| : 4.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.968516 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.191738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5951 % Double Excitation Contribution : 64.4049 % ||T1||/||T2|| : 0.7434 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 | 6 | | 0.335238 | | 5 6 | 1 1 | 13 | | -0.122782 | | 5 6 | 2 1 | 14 | | 0.475768 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.794540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.119323 Printed all double excitations greater than 0.160505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7845 % Double Excitation Contribution : 24.2155 % ||T1||/||T2|| : 1.7691 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 | 14 | | 0.843795 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | -0.405705 | | 1 5 6 1 | 5 1 1 2 | 18 7 | 797 | 0.168539 | | 5 1 2 5 | 5 2 1 1 | 9 18 | 997 | -0.118464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.174109 Printed all double excitations greater than 0.098418 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0700113898 1.9051068269 2 1.3875661335 37.7575951755 3 1.4307522020 38.9327478789 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.012481245663878 @@ 2 2 -197.694926501958633 @@ 2 3 -197.651740433425232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6099 % Double Excitation Contribution (+/-): 0.2574 % / 1.1328 % ||T1||/||T2|| : 8.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.988960 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 1 1 2 | 8 7 | (-) 787 | 0.027636 | | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.079943 | | 1 1 6 5 | 2 3 1 1 | 15 19 | (-) 1022 | -0.025155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8830 % Double Excitation Contribution (+/-): 0.3297 % / 25.7873 % ||T1||/||T2|| : 1.6819 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 | 6 | | 0.463724 | | 5 6 | 2 1 | 14 | | 0.704466 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.501632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.171910 Printed all double excitations greater than 0.102210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8291 % Double Excitation Contribution (+/-): 0.9782 % / 9.1928 % ||T1||/||T2|| : 2.9719 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 | 6 | | -0.217574 | | 5 6 | 2 1 | 14 | | 0.881262 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | 0.273695 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (+) 797 | 0.071280 | | 1 5 6 1 | 5 1 1 2 | 18 7 | (-) 797 | -0.078305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.189556 Printed all double excitations greater than 0.063784 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.816 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1122021483 3.0531757653 2 1.4106421324 38.3855250464 3 1.4585997607 39.6905184963 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.970290487210747 @@ 3 2 -197.671850503102917 @@ 3 3 -197.623892874788794 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3629 % Double Excitation Contribution : 5.6371 % ||T1||/||T2|| : 4.0914 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.968516 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.191738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194281 Printed all double excitations greater than 0.047485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.3855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 35.5951 % Double Excitation Contribution : 64.4049 % ||T1||/||T2|| : 0.7434 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 | 7 | | 0.335238 | | 5 7 | 1 1 | 14 | | -0.122782 | | 5 7 | 2 1 | 15 | | 0.475768 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.794540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.119323 Printed all double excitations greater than 0.160505 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6905 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.7845 % Double Excitation Contribution : 24.2155 % ||T1||/||T2|| : 1.7691 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 | 15 | | 0.843795 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | 822 | 0.168539 | | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | -0.405705 | | 1 1 7 5 | 1 3 1 1 | 15 19 | 1022 | -0.118464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.174109 Printed all double excitations greater than 0.098418 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0700113898 1.9051068269 2 1.3875661335 37.7575951755 3 1.4307522020 38.9327478789 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.012481245663906 @@ 3 2 -197.694926501958633 @@ 3 3 -197.651740433425232 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6099 % Double Excitation Contribution (+/-): 0.2574 % / 1.1328 % ||T1||/||T2|| : 8.4223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.988960 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.079943 | | 1 5 7 1 | 2 2 1 2 | 16 8 | (-) 814 | 0.027636 | | 7 1 1 5 | 2 5 1 1 | 2 21 | (-) 1047 | -0.025155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198605 Printed all double excitations greater than 0.023581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.7576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.8830 % Double Excitation Contribution (+/-): 0.3297 % / 25.7873 % ||T1||/||T2|| : 1.6819 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 | 7 | | 0.463724 | | 5 7 | 2 1 | 15 | | 0.704466 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.501632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.171910 Printed all double excitations greater than 0.102210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.9327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8291 % Double Excitation Contribution (+/-): 0.9782 % / 9.1928 % ||T1||/||T2|| : 2.9719 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 | 7 | | -0.217574 | | 5 7 | 2 1 | 15 | | 0.881262 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 3 1 2 | 5 9 | (+) 822 | 0.071280 | | 8 5 2 1 | 1 3 1 2 | 5 9 | (-) 822 | -0.078305 | | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | 0.273695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9540 Printed all single excitations greater than 0.189556 Printed all double excitations greater than 0.063784 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.271 Start vector guessed from diagonal ... selected element no.736 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3486017376 36.6973200269 2 1.4519726930 39.5101868119 3 1.4566320386 39.6369740537 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.733890897907287 @@ 4 2 -197.630519942451713 @@ 4 3 -197.625860596908154 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 : 0.3384 % Double Excitation Contribution : 99.6616 % ||T1||/||T2|| : 0.0583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 7 | 1 1 | 10 | | 0.040702 | | 7 6 | 1 1 | 8 | | 0.040702 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.998208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.011635 Printed all double excitations greater than 0.199661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 39.5102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9905 % Double Excitation Contribution : 7.0095 % ||T1||/||T2|| : 3.6423 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.681870 | | 3 2 | 1 1 | 3 | | 0.681843 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.080554 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | 0.080556 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.139779 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.139782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.192863 Printed all double excitations greater than 0.052951 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.6370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1286 % Double Excitation Contribution : 10.8714 % ||T1||/||T2|| : 2.8633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.666223 | | 3 2 | 1 1 | 3 | | 0.665930 | +-----------------------------------------------------------------------------+ | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.179667 | | 8 5 1 1 | 1 6 2 1 | 2 6 | 1043 | -0.086959 | | 3 5 6 1 | 1 4 1 2 | 8 10 | 1093 | -0.086991 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.144361 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | 0.144410 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.188816 Printed all double excitations greater than 0.065943 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3485792357 36.6967077202 2 1.4155795532 38.5198791014 3 1.4503146781 39.4650699313 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -197.733913399763310 @@ 4 2 -197.666913082281781 @@ 4 3 -197.632177957357897 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 : 1.4230 % Double Excitation Contribution (+/-): 0.0129 % / 98.5640 % ||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 | 10 | | -0.083204 | | 7 6 | 1 1 | 8 | | 0.083205 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.992706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9997 Printed all single excitations greater than 0.023858 Printed all double excitations greater than 0.198572 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 38.5199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1357 % Double Excitation Contribution (+/-): 0.7672 % / 1.0971 % ||T1||/||T2|| : 7.2553 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.681917 | | 3 2 | 1 1 | 3 | | 0.681924 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.050897 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | -0.050896 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.056548 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.056546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198127 Printed all double excitations greater than 0.027308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4651 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1296 % Double Excitation Contribution (+/-): 1.3198 % / 2.5505 % ||T1||/||T2|| : 4.9837 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.693295 | | 3 2 | 1 1 | 3 | | 0.693244 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (+) 51 | -0.064579 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (+) 250 | 0.064578 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.085858 | | 8 5 1 1 | 1 6 2 1 | 2 6 | (-) 1043 | 0.040914 | | 3 5 6 1 | 1 4 1 2 | 8 10 | (-) 1093 | -0.040914 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.070961 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | 0.070959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.196091 Printed all double excitations greater than 0.039346 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.714 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 0.5239491393 14.2573813371 2 1.0868178037 29.5738168229 3 1.3793746932 37.5346947463 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.558543496121160 @@ 5 2 -197.995674831755338 @@ 5 3 -197.703117942257506 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0910 % Double Excitation Contribution : 2.9090 % ||T1||/||T2|| : 5.7772 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 | | 0.959020 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.061276 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.082604 | | 7 1 3 1 | 1 1 1 1 | 15 1 | 15 | 0.055227 | | 3 1 7 1 | 2 2 1 2 | 25 7 | 175 | -0.034884 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.042002 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.042002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197070 Printed all double excitations greater than 0.034112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.5738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8896 % Double Excitation Contribution : 13.1104 % ||T1||/||T2|| : 2.5744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | 0.918615 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.292544 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.097315 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.097315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.186429 Printed all double excitations greater than 0.072417 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6033 % Double Excitation Contribution : 8.3967 % ||T1||/||T2|| : 3.3030 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.676725 | | 3 7 | 1 1 | 24 | | 0.676725 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | 155 | -0.121146 | | 5 1 1 1 | 1 2 2 2 | 7 7 | 157 | 0.121146 | | 7 1 3 1 | 1 2 1 2 | 15 7 | 165 | 0.080307 | | 1 1 5 1 | 1 2 1 2 | 17 7 | 167 | -0.080307 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | -0.110234 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.110234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057954 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 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 0.1428435148 3.8869697629 2 1.0092076627 27.4619374575 3 1.2844784649 34.9524370184 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.939649120672527 @@ 5 2 -198.073284972756994 @@ 5 3 -197.798014170542928 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6230 % Double Excitation Contribution (+/-): 0.0948 % / 0.2822 % ||T1||/||T2|| : 16.2566 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 | | 0.993502 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.022188 | | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | 0.013954 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199623 Printed all double excitations greater than 0.012279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4619 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6625 % Double Excitation Contribution (+/-): 0.2226 % / 1.1149 % ||T1||/||T2|| : 8.5889 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.983996 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.067556 | | 1 1 5 1 | 5 1 1 2 | 21 6 | (-) 146 | -0.025303 | | 1 6 5 6 | 3 1 1 1 | 19 21 | (-) 519 | 0.024889 | | 1 7 5 7 | 1 1 1 1 | 17 23 | (-) 567 | 0.024889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198658 Printed all double excitations greater than 0.023130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.9524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5846 % Double Excitation Contribution (+/-): 0.5769 % / 0.8385 % ||T1||/||T2|| : 8.3458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.670586 | | 3 7 | 1 1 | 24 | | 0.670586 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 2 1 2 | 5 7 | (-) 155 | 0.047836 | | 5 1 1 1 | 1 2 2 2 | 7 7 | (-) 157 | 0.047836 | | 7 1 3 1 | 1 2 1 2 | 15 7 | (+) 165 | -0.025779 | | 1 1 5 1 | 1 2 1 2 | 17 7 | (+) 167 | -0.025779 | | 6 1 1 2 | 1 1 2 1 | 3 5 | (+) 679 | -0.040171 | | 7 1 1 3 | 1 1 2 1 | 3 6 | (+) 1059 | -0.040171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198580 Printed all double excitations greater than 0.023794 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.146 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1911775090 5.2022046499 2 1.3385555906 36.4239504617 3 1.5277975735 41.5734867682 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.891315126456192 @@ 6 2 -197.743937044880823 @@ 6 3 -197.554695061937679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9277 % Double Excitation Contribution : 7.0723 % ||T1||/||T2|| : 3.6249 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 | 5 | | 0.961365 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.222320 | | 5 5 1 6 | 6 5 2 1 | 12 17 | 412 | -0.055204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.192798 Printed all double excitations greater than 0.053187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6599 % Double Excitation Contribution : 80.3401 % ||T1||/||T2|| : 0.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.377100 | | 5 2 | 1 1 | 5 | | -0.192300 | | 5 2 | 2 1 | 6 | | 0.124025 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.894258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.088679 Printed all double excitations greater than 0.179265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6691 % Double Excitation Contribution : 11.3309 % ||T1||/||T2|| : 2.7974 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 | 6 | | 0.925528 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 3 2 1 1 | 3 6 | 128 | 0.216482 | | 1 1 5 2 | 3 1 1 1 | 19 5 | 119 | -0.150103 | | 1 1 5 2 | 4 1 1 1 | 20 5 | 120 | -0.082903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.188329 Printed all double excitations greater than 0.067323 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1599046058 4.3512256659 2 1.3144006449 35.7666609547 3 1.4942671229 40.6610767944 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.922588029643265 @@ 6 2 -197.768091990545997 @@ 6 3 -197.588225512531324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4047 % Double Excitation Contribution (+/-): 0.2469 % / 1.3484 % ||T1||/||T2|| : 7.8538 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 | 5 | | 0.988154 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.091205 | | 5 5 1 6 | 6 5 2 1 | 12 17 | (-) 412 | -0.027763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3409 % Double Excitation Contribution (+/-): 0.1387 % / 51.5204 % ||T1||/||T2|| : 0.9674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.625078 | | 5 2 | 1 1 | 5 | | -0.228569 | | 5 2 | 2 1 | 6 | | 0.188531 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.715691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.139055 Printed all double excitations greater than 0.143749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4674 % Double Excitation Contribution (+/-): 0.4204 % / 1.1122 % ||T1||/||T2|| : 8.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | 0.505405 | | 5 2 | 2 1 | 6 | | 0.840620 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | -0.050853 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (+) 128 | 0.046504 | | 5 1 1 2 | 3 2 1 1 | 3 6 | (-) 128 | 0.045169 | | 1 1 5 2 | 4 1 1 1 | 20 5 | (-) 120 | -0.032246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024760 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.147 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1911775090 5.2022046499 2 1.3385555906 36.4239504617 3 1.5277975735 41.5734867682 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.891315126456192 @@ 7 2 -197.743937044880823 @@ 7 3 -197.554695061937679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9277 % Double Excitation Contribution : 7.0723 % ||T1||/||T2|| : 3.6249 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 | 6 | | 0.961365 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.222320 | | 5 5 1 7 | 1 6 1 1 | 1 19 | 451 | -0.055204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.192798 Printed all double excitations greater than 0.053187 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.4240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.6599 % Double Excitation Contribution : 80.3401 % ||T1||/||T2|| : 0.4947 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.377100 | | 5 3 | 1 1 | 6 | | -0.192300 | | 5 3 | 2 1 | 7 | | 0.124025 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.894258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9971 Printed all single excitations greater than 0.088679 Printed all double excitations greater than 0.179265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 41.5735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6691 % Double Excitation Contribution : 11.3309 % ||T1||/||T2|| : 2.7974 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 | 7 | | 0.925528 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 20 5 | 120 | -0.150103 | | 1 4 5 2 | 5 1 1 1 | 21 5 | 121 | -0.082903 | | 5 1 1 3 | 4 1 1 1 | 4 6 | 129 | 0.216482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.188329 Printed all double excitations greater than 0.067323 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1599046058 4.3512256659 2 1.3144006449 35.7666609547 3 1.4942671229 40.6610767944 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.922588029643265 @@ 7 2 -197.768091990545997 @@ 7 3 -197.588225512531324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4047 % Double Excitation Contribution (+/-): 0.2469 % / 1.3484 % ||T1||/||T2|| : 7.8538 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 | 6 | | 0.988154 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.091205 | | 5 5 1 7 | 1 6 1 1 | 1 19 | (-) 451 | -0.027763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198398 Printed all double excitations greater than 0.025261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 35.7667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 48.3409 % Double Excitation Contribution (+/-): 0.1387 % / 51.5204 % ||T1||/||T2|| : 0.9674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.625078 | | 5 3 | 1 1 | 6 | | -0.228569 | | 5 3 | 2 1 | 7 | | 0.188531 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.715691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.139055 Printed all double excitations greater than 0.143749 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.6611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4674 % Double Excitation Contribution (+/-): 0.4204 % / 1.1122 % ||T1||/||T2|| : 8.0155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | 0.505405 | | 5 3 | 2 1 | 7 | | 0.840620 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 5 1 1 1 | 21 5 | (-) 121 | -0.032246 | | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | -0.050853 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (+) 129 | 0.046504 | | 5 1 1 3 | 4 1 1 1 | 4 6 | (-) 129 | 0.045169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198461 Printed all double excitations greater than 0.024760 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.755 Start vector guessed from diagonal ... selected element no.376 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3730205533 37.3617898048 2 1.3793757887 37.5347245558 3 1.4395050103 39.1709239069 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.709472082136045 @@ 8 2 -197.703116846779977 @@ 8 3 -197.642987625183309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 37.3618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3847 % Double Excitation Contribution : 7.6153 % ||T1||/||T2|| : 3.4830 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.679326 | | 3 6 | 1 1 | 8 | | 0.679426 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.078350 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.119528 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.119511 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.078362 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.096948 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.096962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.192234 Printed all double excitations greater than 0.055192 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.5347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6033 % Double Excitation Contribution : 8.3967 % ||T1||/||T2|| : 3.3029 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.676675 | | 3 6 | 1 1 | 8 | | 0.676775 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | -0.080301 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.121152 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | 0.121137 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.080313 | | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | 0.110229 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.110245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.191419 Printed all double excitations greater than 0.057954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1369 % Double Excitation Contribution : 97.8631 % ||T1||/||T2|| : 0.1478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.098114 | | 3 6 | 1 1 | 8 | | -0.098134 | | 6 3 | 1 1 | 5 | | 0.032078 | | 7 2 | 1 1 | 3 | | -0.032071 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.699180 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.699308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9996 Printed all single excitations greater than 0.029236 Printed all double excitations greater than 0.197852 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.3393728478 36.4461891627 2 1.3733618279 37.3710763572 3 1.4387579005 39.1505940169 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -197.743119787633674 @@ 8 2 -197.709130807602776 @@ 8 3 -197.643734734916990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 36.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7933 % Double Excitation Contribution (+/-): 0.8576 % / 1.3491 % ||T1||/||T2|| : 6.6571 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.693281 | | 3 6 | 1 1 | 8 | | 0.693242 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | -0.032061 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | -0.033302 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.054947 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.054948 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.032054 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.033296 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.050390 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.050396 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.197781 Printed all double excitations greater than 0.029710 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 37.3711 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8570 % Double Excitation Contribution (+/-): 1.0932 % / 2.0498 % ||T1||/||T2|| : 5.5513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.695424 | | 3 6 | 1 1 | 8 | | 0.695478 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | (+) 76 | 0.037892 | | 5 3 1 2 | 1 2 1 1 | 1 4 | (-) 76 | 0.039659 | | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.060835 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | -0.060834 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (+) 74 | -0.037889 | | 3 3 7 2 | 1 1 1 1 | 24 3 | (-) 74 | -0.039655 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.055980 | | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | -0.052783 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | 0.055979 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.052785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9963 Printed all single excitations greater than 0.196832 Printed all double excitations greater than 0.035457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.1506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9401 % Double Excitation Contribution (+/-): 0.0048 % / 96.0551 % ||T1||/||T2|| : 0.2025 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.110174 | | 3 6 | 1 1 | 8 | | -0.110164 | | 6 3 | 1 1 | 5 | | -0.086319 | | 7 2 | 1 1 | 3 | | -0.086326 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.693016 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.692946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9998 Printed all single excitations greater than 0.039699 Printed all double excitations greater than 0.196020 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0824926354630122 Iter. 1: Coupled cluster CCSD energy : -199.0692846274624515 Iter. 2: Coupled cluster CCSD energy : -199.0790246872989542 Iter. 3: Coupled cluster CCSD energy : -199.0836404015191761 Iter. 4: Coupled cluster CCSD energy : -199.0842098910099196 Iter. 5: Coupled cluster CCSD energy : -199.0843333550969874 Iter. 6: Coupled cluster CCSD energy : -199.0842800361027969 Iter. 7: Coupled cluster CCSD energy : -199.0842953499594330 Iter. 8: Coupled cluster CCSD energy : -199.0842863381644463 Iter. 9: Coupled cluster CCSD energy : -199.0842846472795884 Iter. 10: Coupled cluster CCSD energy : -199.0842847208655542 Iter. 11: Coupled cluster CCSD energy : -199.0842842656603295 Iter. 12: Coupled cluster CCSD energy : -199.0842843280499324 Iter. 13: Coupled cluster CCSD energy : -199.0842842683863978 Iter. 14: Coupled cluster CCSD energy : -199.0842842851076284 Iter. 15: Coupled cluster CCSD energy : -199.0842842993857573 Iter. 16: Coupled cluster CCSD energy : -199.0842843138333365 Iter. 17: Coupled cluster CCSD energy : -199.0842843140350169 CCSD energy converged to within 0.10D-07 is -199.084284314035 Final 2-norm of the CC vector function: 9.95198827D-09 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6556329158 Total RSTAR energy: -199.0824926355 Total CCSD energy: -199.0842843140 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3029684263 8.2441902513 2 0.3069169274 8.3516344334 3 0.7206502359 19.6098904493 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.781315887742181 @@ 1 2 -198.777367386585098 @@ 1 3 -198.363634078162988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0443 % Double Excitation Contribution : 99.9557 % ||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 | 11 | | -0.007962 | | 3 3 | 1 1 | 13 | | 0.007962 | | 6 6 | 1 1 | 21 | | 0.011378 | | 6 6 | 2 1 | 22 | | 0.004656 | | 7 7 | 1 1 | 23 | | -0.011378 | | 7 7 | 2 1 | 24 | | -0.004656 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.577347 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.577347 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.395668 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.395668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.004211 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1120 % Double Excitation Contribution : 99.8880 % ||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 | 11 | | 0.008339 | | 3 3 | 1 1 | 13 | | 0.008339 | | 5 5 | 1 1 | 15 | | 0.025501 | | 6 6 | 1 1 | 21 | | -0.011432 | | 7 7 | 1 1 | 23 | | -0.011432 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.569902 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.569902 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.405474 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.405474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.006694 Printed all double excitations greater than 0.199888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.6099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.0938 % Double Excitation Contribution : 77.9062 % ||T1||/||T2|| : 0.5325 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.140842 | | 5 5 | 1 1 | 15 | | -0.444357 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.803693 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.178448 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.178448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.094008 Printed all double excitations greater than 0.176529 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8568869955 23.3170812578 2 1.3416766801 36.5088796278 3 1.4198082610 38.6349480943 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.227397318581723 @@ 1 2 -197.742607633933659 @@ 1 3 -197.664476053044012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3171 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9468 % Double Excitation Contribution (+/-): 0.1251 % / 1.9282 % ||T1||/||T2|| : 6.9068 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.982763 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.104390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.197936 Printed all double excitations greater than 0.028658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.5089 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7043 % Double Excitation Contribution (+/-): 0.1254 % / 1.1702 % ||T1||/||T2|| : 8.7281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.595645 | | 3 3 | 1 1 | 13 | | 0.595645 | | 6 6 | 1 1 | 21 | | 0.352231 | | 7 7 | 1 1 | 23 | | 0.352231 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.044275 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.044275 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.041654 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.038006 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | -0.038006 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.027110 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | 0.027110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198700 Printed all double excitations greater than 0.022766 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6014 % Double Excitation Contribution (+/-): 0.1563 % / 1.2422 % ||T1||/||T2|| : 8.3965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.635886 | | 3 3 | 1 1 | 13 | | -0.635886 | | 6 6 | 1 1 | 21 | | 0.297521 | | 7 7 | 1 1 | 23 | | -0.297521 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.046226 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | -0.046226 | | 2 5 6 1 | 1 1 1 2 | 22 7 | (-) 984 | -0.045773 | | 3 5 7 1 | 1 1 1 2 | 24 7 | (-) 1029 | 0.045773 | | 5 6 2 1 | 1 1 1 2 | 5 3 | (-) 1084 | 0.025119 | | 5 7 3 1 | 1 1 1 2 | 6 3 | (-) 1279 | -0.025119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023652 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1024982673 2.7891197311 2 0.7255180951 19.7423516370 3 1.1828041226 32.1857374255 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -198.981786046780229 @@ 2 2 -198.358766218937404 @@ 2 3 -197.901480191423644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7433 % Double Excitation Contribution : 11.2567 % ||T1||/||T2|| : 2.8078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.939275 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.308368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.188407 Printed all double excitations greater than 0.067102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5454 % Double Excitation Contribution : 89.4546 % ||T1||/||T2|| : 0.3433 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 | 6 | | 0.097392 | | 5 6 | 1 1 | 13 | | -0.304610 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.912913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.064947 Printed all double excitations greater than 0.189161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8246 % Double Excitation Contribution : 99.1754 % ||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 | 5 | | -0.018567 | | 1 2 | 2 1 | 6 | | 0.061762 | | 5 6 | 1 1 | 13 | | -0.042036 | | 5 6 | 3 1 | 15 | | -0.039232 | | 5 6 | 5 1 | 17 | | 0.019200 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.787218 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.583857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.018161 Printed all double excitations greater than 0.199174 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0666498729 1.8136352998 2 0.6563131122 17.8591882586 3 1.1370213648 30.9399252123 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.017634441104860 @@ 2 2 -198.427971201815836 @@ 2 3 -197.947262949243481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7638 % Double Excitation Contribution (+/-): 0.1259 % / 2.1104 % ||T1||/||T2|| : 6.6119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.984579 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.126408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5123 % Double Excitation Contribution (+/-): 1.4395 % / 76.0483 % ||T1||/||T2|| : 0.5390 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 | 6 | | 0.184601 | | 5 6 | 1 1 | 13 | | -0.426841 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.846363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.094894 Printed all double excitations greater than 0.176054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3288 % Double Excitation Contribution (+/-): 0.4641 % / 97.2071 % ||T1||/||T2|| : 0.1544 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 | 6 | | 0.092677 | | 5 6 | 1 1 | 13 | | -0.069944 | | 5 6 | 3 1 | 15 | | -0.080148 | | 5 6 | 5 1 | 17 | | 0.041531 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.859104 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.456605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.030521 Printed all double excitations greater than 0.197657 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1024982673 2.7891197311 2 0.7255180951 19.7423516370 3 1.1828041226 32.1857374255 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -198.981786046780229 @@ 3 2 -198.358766218937404 @@ 3 3 -197.901480191423644 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7433 % Double Excitation Contribution : 11.2567 % ||T1||/||T2|| : 2.8078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.939275 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.308368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.188407 Printed all double excitations greater than 0.067102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5454 % Double Excitation Contribution : 89.4546 % ||T1||/||T2|| : 0.3433 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 | 7 | | 0.097392 | | 5 7 | 1 1 | 14 | | -0.304610 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.912913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.064947 Printed all double excitations greater than 0.189161 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8246 % Double Excitation Contribution : 99.1754 % ||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 | 6 | | -0.018567 | | 1 3 | 2 1 | 7 | | 0.061762 | | 5 7 | 1 1 | 14 | | -0.042036 | | 5 7 | 3 1 | 16 | | -0.039232 | | 5 7 | 5 1 | 18 | | 0.019200 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.787218 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.583857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.018161 Printed all double excitations greater than 0.199174 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0666498729 1.8136352998 2 0.6563131122 17.8591882586 3 1.1370213648 30.9399252123 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.017634441104832 @@ 3 2 -198.427971201815836 @@ 3 3 -197.947262949243481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7638 % Double Excitation Contribution (+/-): 0.1259 % / 2.1104 % ||T1||/||T2|| : 6.6119 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.984579 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.126408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.197751 Printed all double excitations greater than 0.029908 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.8592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 22.5123 % Double Excitation Contribution (+/-): 1.4395 % / 76.0483 % ||T1||/||T2|| : 0.5390 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 | 7 | | 0.184601 | | 5 7 | 1 1 | 14 | | -0.426841 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.846363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.094894 Printed all double excitations greater than 0.176054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.9399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3288 % Double Excitation Contribution (+/-): 0.4641 % / 97.2071 % ||T1||/||T2|| : 0.1544 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 | 7 | | 0.092677 | | 5 7 | 1 1 | 14 | | -0.069944 | | 5 7 | 3 1 | 16 | | -0.080148 | | 5 7 | 5 1 | 18 | | 0.041531 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.859104 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.456605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.030521 Printed all double excitations greater than 0.197657 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3029674789 8.2441644710 2 0.8092384853 22.0204993400 3 1.4729292816 40.0804445951 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.781316835151557 @@ 4 2 -198.275045828772988 @@ 4 3 -197.611355032456515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.2442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0223 % Double Excitation Contribution : 99.9777 % ||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 | 5 | | -0.005653 | | 3 2 | 1 1 | 3 | | -0.005653 | | 6 7 | 1 1 | 10 | | 0.008078 | | 6 7 | 2 1 | 11 | | 0.003308 | | 7 6 | 1 1 | 8 | | 0.008078 | | 7 6 | 2 1 | 9 | | 0.003308 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.820234 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.562125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.002990 Printed all double excitations greater than 0.199978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1018 % Double Excitation Contribution : 99.8982 % ||T1||/||T2|| : 0.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.017996 | | 3 2 | 1 1 | 3 | | 0.017996 | | 6 7 | 1 1 | 10 | | 0.012561 | | 7 6 | 1 1 | 8 | | 0.012561 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.544674 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.804194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.006382 Printed all double excitations greater than 0.199898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 40.0804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3070 % Double Excitation Contribution : 4.6930 % ||T1||/||T2|| : 4.5065 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.658268 | | 3 2 | 1 1 | 3 | | 0.658268 | | 6 7 | 1 1 | 10 | | -0.207873 | | 7 6 | 1 1 | 8 | | 0.207873 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.060316 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.060316 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.112208 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.112208 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.195251 Printed all double excitations greater than 0.043327 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2967443144 8.0748235507 2 0.7247755092 19.7221448477 3 1.4198082612 38.6349480996 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.787539999655451 @@ 4 2 -198.359508804804193 @@ 4 3 -197.664476052848983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0875 % Double Excitation Contribution (+/-): 0.0348 % / 99.8777 % ||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 | 5 | | 0.009952 | | 3 2 | 1 1 | 3 | | -0.009952 | | 6 7 | 1 1 | 10 | | -0.016700 | | 6 7 | 2 1 | 11 | | -0.006861 | | 7 6 | 1 1 | 8 | | 0.016700 | | 7 6 | 2 1 | 9 | | 0.006861 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.841684 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.527885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.005915 Printed all double excitations greater than 0.199913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7221 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3569 % Double Excitation Contribution (+/-): 0.0652 % / 99.5778 % ||T1||/||T2|| : 0.0599 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.034163 | | 3 2 | 1 1 | 3 | | 0.034163 | | 6 7 | 1 1 | 10 | | -0.022604 | | 7 6 | 1 1 | 8 | | 0.022604 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.509255 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.825636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.011949 Printed all double excitations greater than 0.199643 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.6349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6014 % Double Excitation Contribution (+/-): 0.1563 % / 1.2422 % ||T1||/||T2|| : 8.3965 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.635886 | | 3 2 | 1 1 | 3 | | 0.635886 | | 6 7 | 1 1 | 10 | | 0.297521 | | 7 6 | 1 1 | 8 | | 0.297521 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.046226 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.046226 | | 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.025119 | | 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.025119 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.045773 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.045773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9977 Printed all single excitations greater than 0.198597 Printed all double excitations greater than 0.023652 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5255130814 14.2999383647 2 0.7909592560 21.5230962089 3 0.8287913759 22.5525605590 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.558771232659467 @@ 5 2 -198.293325058055871 @@ 5 3 -198.255492938153736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5837 % Double Excitation Contribution : 6.4163 % ||T1||/||T2|| : 3.8191 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 | | 0.938615 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.095420 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.130580 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.102886 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.102886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.193477 Printed all double excitations greater than 0.050661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1050 % Double Excitation Contribution : 99.8950 % ||T1||/||T2|| : 0.0324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.018275 | | 3 7 | 1 1 | 24 | | -0.018275 | | 6 2 | 1 1 | 13 | | 0.012791 | | 7 3 | 1 1 | 15 | | -0.012791 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.686312 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.686312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.006482 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.5526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4654 % Double Excitation Contribution : 93.5346 % ||T1||/||T2|| : 0.2629 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.235891 | | 5 1 | 1 2 | 7 | | -0.090288 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.651038 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.651038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.050854 Printed all double excitations greater than 0.193427 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1336861705 3.6377857478 2 0.3209497529 8.7334870388 3 0.9930012506 27.0209385524 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.950598143581715 @@ 5 2 -198.763334561113169 @@ 5 3 -198.091283063385191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5954 % Double Excitation Contribution (+/-): 0.0879 % / 0.3167 % ||T1||/||T2|| : 15.6892 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 | | 0.993224 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014040 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.013296 | | 5 1 1 1 | 1 4 2 2 | 7 9 | (-) 207 | 0.012751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199595 Printed all double excitations greater than 0.012722 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2695 % Double Excitation Contribution (+/-): 0.0339 % / 99.6965 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | -0.016219 | | 3 7 | 1 1 | 24 | | -0.016219 | | 5 1 | 1 1 | 1 | | -0.016207 | | 5 1 | 1 2 | 7 | | -0.038458 | | 6 2 | 1 1 | 13 | | 0.012174 | | 7 3 | 1 1 | 15 | | 0.012174 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.702597 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.702597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.010384 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7610 % Double Excitation Contribution (+/-): 0.1064 % / 3.1325 % ||T1||/||T2|| : 5.4657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.974654 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.151169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196734 Printed all double excitations greater than 0.035994 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1631854407 4.4405017237 2 0.6636520817 18.0588917764 3 1.1682257973 31.7890410136 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.921098873359625 @@ 6 2 -198.420632232352915 @@ 6 3 -197.916058516761410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5756 % Double Excitation Contribution : 18.4244 % ||T1||/||T2|| : 2.1042 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 | 5 | | 0.900778 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.407368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.180638 Printed all double excitations greater than 0.085847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4563 % Double Excitation Contribution : 81.5437 % ||T1||/||T2|| : 0.4757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.101138 | | 5 2 | 1 1 | 5 | | -0.413681 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.873361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.085922 Printed all double excitations greater than 0.180603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9119 % Double Excitation Contribution : 99.0881 % ||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 | 14 | | -0.025725 | | 1 6 | 2 1 | 15 | | 0.072516 | | 5 2 | 1 1 | 5 | | -0.038661 | | 5 2 | 3 1 | 7 | | -0.030721 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.687080 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.707365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.019099 Printed all double excitations greater than 0.199086 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1471845450 4.0050952029 2 0.5807300155 15.8024675731 3 1.1886553984 32.3449587395 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.937099769066464 @@ 6 2 -198.503554298568389 @@ 6 3 -197.895628915619028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3367 % Double Excitation Contribution (+/-): 0.1034 % / 3.5599 % ||T1||/||T2|| : 5.1281 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 | 5 | | 0.977801 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.175689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5654 % Double Excitation Contribution (+/-): 1.0696 % / 62.3650 % ||T1||/||T2|| : 0.7592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.186308 | | 5 2 | 1 1 | 5 | | -0.568518 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.765218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.120939 Printed all double excitations greater than 0.159292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4222 % Double Excitation Contribution (+/-): 0.5125 % / 96.0654 % ||T1||/||T2|| : 0.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.059039 | | 1 6 | 2 1 | 15 | | 0.148146 | | 5 2 | 1 1 | 5 | | -0.038817 | | 5 2 | 3 1 | 7 | | -0.061871 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.656805 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.714146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.036998 Printed all double excitations greater than 0.196548 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1631854407 4.4405017237 2 0.6636520817 18.0588917764 3 1.1682257973 31.7890410136 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.921098873359625 @@ 7 2 -198.420632232352915 @@ 7 3 -197.916058516761410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5756 % Double Excitation Contribution : 18.4244 % ||T1||/||T2|| : 2.1042 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 | 6 | | 0.900778 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.407368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.180638 Printed all double excitations greater than 0.085847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 18.4563 % Double Excitation Contribution : 81.5437 % ||T1||/||T2|| : 0.4757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.101138 | | 5 3 | 1 1 | 6 | | -0.413681 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.873361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.085922 Printed all double excitations greater than 0.180603 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9119 % Double Excitation Contribution : 99.0881 % ||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 | 15 | | -0.025725 | | 1 7 | 2 1 | 16 | | 0.072516 | | 5 3 | 1 1 | 6 | | -0.038661 | | 5 3 | 3 1 | 8 | | -0.030721 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.687080 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.707365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.019099 Printed all double excitations greater than 0.199086 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1471845450 4.0050952029 2 0.5807300155 15.8024675731 3 1.1886553984 32.3449587395 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.937099769066464 @@ 7 2 -198.503554298568389 @@ 7 3 -197.895628915619028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0051 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3367 % Double Excitation Contribution (+/-): 0.1034 % / 3.5599 % ||T1||/||T2|| : 5.1281 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 | 6 | | 0.977801 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.175689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.196303 Printed all double excitations greater than 0.038279 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.5654 % Double Excitation Contribution (+/-): 1.0696 % / 62.3650 % ||T1||/||T2|| : 0.7592 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.186308 | | 5 3 | 1 1 | 6 | | -0.568518 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.765218 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.120939 Printed all double excitations greater than 0.159292 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4222 % Double Excitation Contribution (+/-): 0.5125 % / 96.0654 % ||T1||/||T2|| : 0.1882 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.059039 | | 1 7 | 2 1 | 16 | | 0.148146 | | 5 3 | 1 1 | 6 | | -0.038817 | | 5 3 | 3 1 | 8 | | -0.061871 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.656805 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.714146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.036998 Printed all double excitations greater than 0.196548 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3174512230 8.6382871958 2 0.7909592560 21.5230962089 3 1.3992561661 38.0756971449 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.766833091078752 @@ 8 2 -198.293325058053881 @@ 8 3 -197.685028147898947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6383 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 | 10 | | -0.008241 | | 3 6 | 1 1 | 8 | | 0.008241 | | 6 3 | 1 1 | 5 | | 0.006118 | | 7 2 | 1 1 | 3 | | -0.006118 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703632 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.003096 Printed all double excitations greater than 0.199976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.5231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1050 % Double Excitation Contribution : 99.8950 % ||T1||/||T2|| : 0.0324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.018275 | | 3 6 | 1 1 | 8 | | -0.018275 | | 6 3 | 1 1 | 5 | | -0.012791 | | 7 2 | 1 1 | 3 | | -0.012791 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.686312 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.686312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.006482 Printed all double excitations greater than 0.199895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.0757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9028 % Double Excitation Contribution : 4.0972 % ||T1||/||T2|| : 4.8381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.682401 | | 3 6 | 1 1 | 8 | | 0.682401 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.098851 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.098851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.195860 Printed all double excitations greater than 0.040483 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3194804983 8.6935065855 2 0.7022179013 19.1083211106 3 1.3557072705 36.8906714147 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.764803815784632 @@ 8 2 -198.382066412764090 @@ 8 3 -197.728577043502810 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0947 % Double Excitation Contribution (+/-): 0.0339 % / 99.8714 % ||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 | 10 | | 0.016319 | | 3 6 | 1 1 | 8 | | 0.016319 | | 6 3 | 1 1 | 5 | | -0.012153 | | 7 2 | 1 1 | 3 | | -0.012153 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703269 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9950 Printed all single excitations greater than 0.006154 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.1083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3601 % Double Excitation Contribution (+/-): 0.0663 % / 99.5735 % ||T1||/||T2|| : 0.0601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.033461 | | 3 6 | 1 1 | 8 | | -0.033461 | | 6 3 | 1 1 | 5 | | 0.023954 | | 7 2 | 1 1 | 3 | | -0.023954 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.685189 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.685189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.012002 Printed all double excitations greater than 0.199640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7406 % Double Excitation Contribution (+/-): 0.2671 % / 0.9923 % ||T1||/||T2|| : 8.8545 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.679508 | | 3 6 | 1 1 | 8 | | 0.679508 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.045424 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.045424 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.027858 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.027405 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.027858 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.027405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.198737 Printed all double excitations greater than 0.022445 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 24 Number of t2 amplitudes : 1517 Total number of amplitudes in ccsd : 1541 Iter. 1: Coupled cluster RSTAR energy : -199.0842843140350169 Iter. 1: Coupled cluster CC3 energy : -199.0967615687446823 Iter. 2: Coupled cluster CC3 energy : -199.0958560676041884 Iter. 3: Coupled cluster CC3 energy : -199.0976817256820368 Iter. 4: Coupled cluster CC3 energy : -199.0978387044812337 Iter. 5: Coupled cluster CC3 energy : -199.0977901239293715 Iter. 6: Coupled cluster CC3 energy : -199.0978245567650617 Iter. 7: Coupled cluster CC3 energy : -199.0978139277682430 Iter. 8: Coupled cluster CC3 energy : -199.0978177290948281 Iter. 9: Coupled cluster CC3 energy : -199.0978167217329826 Iter. 10: Coupled cluster CC3 energy : -199.0978165371024886 Iter. 11: Coupled cluster CC3 energy : -199.0978163940969807 Iter. 12: Coupled cluster CC3 energy : -199.0978164813808746 Iter. 13: Coupled cluster CC3 energy : -199.0978164522573479 Iter. 14: Coupled cluster CC3 energy : -199.0978164522796874 CC3 energy converged to within 0.10D-07 is -199.097816452280 Final 2-norm of the CC vector function: 3.28177791D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -198.6556329158 Total RSTAR energy: -199.0842843140 Total CC3 energy: -199.0978164523 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1541 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.720650 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1966688228 5.3516309003 2 0.2031578039 5.5282050583 3 0.6161740850 16.7669497665 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.901147629444210 @@ 1 2 -198.894658648337213 @@ 1 3 -198.481642367305227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0346 % Double Excitation Contribution : 99.9654 % ||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 | 11 | | -0.006666 | | 3 3 | 1 1 | 13 | | 0.006666 | | 6 6 | 1 1 | 21 | | 0.010046 | | 6 6 | 2 1 | 22 | | 0.004690 | | 7 7 | 1 1 | 23 | | -0.010046 | | 7 7 | 2 1 | 24 | | -0.004690 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.593978 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.593978 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.370440 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.370440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.003723 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0876 % Double Excitation Contribution : 99.9124 % ||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 | 11 | | 0.007136 | | 3 3 | 1 1 | 13 | | 0.007136 | | 5 5 | 1 1 | 15 | | 0.022394 | | 6 6 | 1 1 | 21 | | -0.010141 | | 7 7 | 1 1 | 23 | | -0.010141 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.579419 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.579419 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.391728 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.391728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.005918 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.2038 % Double Excitation Contribution : 88.7962 % ||T1||/||T2|| : 0.3552 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.105699 | | 5 5 | 1 1 | 15 | | -0.313162 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.222293 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.222293 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.687482 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.364411 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.364411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.066944 Printed all double excitations greater than 0.188463 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= 0.616174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198952 5.413756 2 0.205340 5.587573 3 0.619583 16.859702 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= 0.619583 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198880 5.411790 2 0.205270 5.585675 3 0.619479 16.856876 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= 0.619479 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198882 5.411850 2 0.205272 5.585733 3 0.619482 16.856951 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 -198.478334889740182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0349 % Double Excitation Contribution : 99.9651 % ||T1||/||T2|| : 0.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006705 | | 3 3 | 1 1 | 13 | | 0.006705 | | 6 6 | 1 1 | 21 | | 0.010086 | | 6 6 | 2 1 | 22 | | 0.004684 | | 7 7 | 1 1 | 23 | | -0.010086 | | 7 7 | 2 1 | 24 | | -0.004684 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.593231 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.593231 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.371619 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.371619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.003737 Printed all double excitations greater than 0.199965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0877 % Double Excitation Contribution : 99.9123 % ||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 | 11 | | 0.007171 | | 3 3 | 1 1 | 13 | | 0.007171 | | 5 5 | 1 1 | 15 | | 0.022385 | | 6 6 | 1 1 | 21 | | -0.010172 | | 7 7 | 1 1 | 23 | | -0.010172 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.578965 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.578965 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.392402 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.392402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.005924 Printed all double excitations greater than 0.199912 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.4893 % Double Excitation Contribution : 88.5107 % ||T1||/||T2|| : 0.3603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.107394 | | 5 5 | 1 1 | 15 | | -0.317058 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.217877 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | 0.217877 | | 5 5 1 1 | 1 1 2 2 | 7 7 | 774 | -0.695705 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.357234 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.357234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.067792 Printed all double excitations greater than 0.188160 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= 0.205272 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207025 5.633424 2 0.213091 5.798510 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= 0.213091 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206882 5.629551 2 0.212954 5.794783 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= 0.212954 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206885 5.629618 2 0.212957 5.794848 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 -198.884859689566554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0357 % Double Excitation Contribution : 99.9643 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006831 | | 3 3 | 1 1 | 13 | | 0.006831 | | 6 6 | 1 1 | 21 | | 0.010203 | | 6 6 | 2 1 | 22 | | 0.004665 | | 7 7 | 1 1 | 23 | | -0.010203 | | 7 7 | 2 1 | 24 | | -0.004665 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.590851 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.590851 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.375348 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.375348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.003780 Printed all double excitations greater than 0.199964 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0886 % Double Excitation Contribution : 99.9114 % ||T1||/||T2|| : 0.0298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.007288 | | 3 3 | 1 1 | 13 | | 0.007288 | | 5 5 | 1 1 | 15 | | 0.022408 | | 6 6 | 1 1 | 21 | | -0.010277 | | 7 7 | 1 1 | 23 | | -0.010277 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | -0.577476 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.577476 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | 0.394597 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.394597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.005953 Printed all double excitations greater than 0.199911 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206994 5.632589 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206992 5.632536 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 -198.890824558362340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0357 % Double Excitation Contribution : 99.9643 % ||T1||/||T2|| : 0.0189 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | -0.006831 | | 3 3 | 1 1 | 13 | | 0.006831 | | 6 6 | 1 1 | 21 | | 0.010203 | | 6 6 | 2 1 | 22 | | 0.004665 | | 7 7 | 1 1 | 23 | | -0.010203 | | 7 7 | 2 1 | 24 | | -0.004665 | +-----------------------------------------------------------------------------+ | 5 5 6 6 | 1 1 1 1 | 13 13 | 391 | 0.590851 | | 5 5 7 7 | 1 1 1 1 | 14 14 | 595 | -0.590851 | | 5 5 2 2 | 1 1 1 1 | 5 5 | 1086 | -0.375348 | | 5 5 3 3 | 1 1 1 1 | 6 6 | 1282 | 0.375348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9901 Printed all single excitations greater than 0.003780 Printed all double excitations greater than 0.199964 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3058 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.419808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8553613509 23.2755663580 2 1.3312523073 36.2252180131 3 1.3583673256 36.9630551950 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -198.242455101366971 @@ 1 2 -197.766564145025626 @@ 1 3 -197.739449126686651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3472 % Double Excitation Contribution (+/-): 0.1236 % / 2.5292 % ||T1||/||T2|| : 6.0577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.979843 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.126431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197329 Printed all double excitations greater than 0.032575 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7832 % Double Excitation Contribution (+/-): 0.2258 % / 7.9909 % ||T1||/||T2|| : 3.3422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.570639 | | 3 3 | 1 1 | 13 | | 0.570639 | | 6 6 | 1 1 | 21 | | 0.341470 | | 7 7 | 1 1 | 23 | | 0.341470 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.079747 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.079747 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.234524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.191607 Printed all double excitations greater than 0.057330 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.9631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.3349 % Double Excitation Contribution (+/-): 1.3720 % / 49.2931 % ||T1||/||T2|| : 0.9868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.202812 | | 2 2 | 1 1 | 11 | | 0.352596 | | 3 3 | 1 1 | 13 | | 0.352596 | | 5 5 | 1 1 | 15 | | -0.331713 | | 6 6 | 1 1 | 21 | | 0.191712 | | 7 7 | 1 1 | 23 | | 0.191712 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.684389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.140478 Printed all double excitations greater than 0.142359 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= 1.358367 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855524 23.279987 2 1.331643 36.235854 3 1.359800 37.002041 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= 1.359800 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855522 23.279935 2 1.331637 36.235676 3 1.359770 37.001233 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 -197.738046134926009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3567 % Double Excitation Contribution (+/-): 0.1236 % / 2.5197 % ||T1||/||T2|| : 6.0689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.979888 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.126120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197339 Printed all double excitations greater than 0.032516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3797 % Double Excitation Contribution (+/-): 0.2172 % / 7.4031 % ||T1||/||T2|| : 3.4818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.572981 | | 3 3 | 1 1 | 13 | | 0.572981 | | 6 6 | 1 1 | 21 | | 0.342581 | | 7 7 | 1 1 | 23 | | 0.342581 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.078674 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.078674 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.223086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.192229 Printed all double excitations greater than 0.055210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.0012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.3213 % Double Excitation Contribution (+/-): 1.4058 % / 51.2730 % ||T1||/||T2|| : 0.9478 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | 0.205217 | | 2 2 | 1 1 | 11 | | 0.339079 | | 3 3 | 1 1 | 13 | | 0.339079 | | 5 5 | 1 1 | 15 | | -0.336764 | | 6 6 | 1 1 | 21 | | 0.183431 | | 7 7 | 1 1 | 23 | | 0.183431 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.697679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.137581 Printed all double excitations greater than 0.145160 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= 1.331637 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855593 23.281862 2 1.331801 36.240141 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= 1.331801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855593 23.281859 2 1.331800 36.240132 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 -197.766016082842498 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3609 % Double Excitation Contribution (+/-): 0.1236 % / 2.5156 % ||T1||/||T2|| : 6.0738 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.979908 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.125978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197343 Printed all double excitations greater than 0.032491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 36.2401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6253 % Double Excitation Contribution (+/-): 0.2137 % / 7.1610 % ||T1||/||T2|| : 3.5440 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.573897 | | 3 3 | 1 1 | 13 | | 0.573897 | | 6 6 | 1 1 | 21 | | 0.343100 | | 7 7 | 1 1 | 23 | | 0.343100 | +-----------------------------------------------------------------------------+ | 5 2 6 1 | 1 1 1 2 | 13 3 | (-) 381 | 0.078220 | | 5 3 7 1 | 1 1 1 2 | 14 3 | (-) 584 | 0.078220 | | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | -0.218211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.192484 Printed all double excitations greater than 0.054313 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856712 23.312332 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856712 23.312315 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 -198.241104628928269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4244 % Double Excitation Contribution (+/-): 0.1234 % / 2.4522 % ||T1||/||T2|| : 6.1503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.980208 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 2 1 | 7 1 | (-) 768 | 0.123890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.197408 Printed all double excitations greater than 0.032097 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.182804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0948844003 2.5819358730 2 0.6079052109 16.5419422572 3 1.0627583363 28.9191254124 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.002932051948193 @@ 2 2 -198.489911241372738 @@ 2 3 -198.035058115944167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8376 % Double Excitation Contribution : 16.1624 % ||T1||/||T2|| : 2.2775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.912934 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.378549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.183126 Printed all double excitations greater than 0.080405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1394 % Double Excitation Contribution : 86.8606 % ||T1||/||T2|| : 0.3889 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 | 6 | | 0.086902 | | 5 6 | 1 1 | 13 | | -0.349555 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.904717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.072497 Printed all double excitations greater than 0.186398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6432 % Double Excitation Contribution : 99.3568 % ||T1||/||T2|| : 0.0805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.016384 | | 1 2 | 2 1 | 6 | | 0.050678 | | 5 6 | 1 1 | 13 | | -0.042725 | | 5 6 | 3 1 | 15 | | -0.033649 | | 5 6 | 5 1 | 17 | | 0.017113 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.802283 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.566761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.016040 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= 1.062758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095330 2.594066 2 0.611801 16.647940 3 1.065695 28.999028 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= 1.065695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095320 2.593787 2 0.611709 16.645448 3 1.065625 28.997126 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.032191635831481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0061 % Double Excitation Contribution : 15.9939 % ||T1||/||T2|| : 2.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.913855 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.376377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.183310 Printed all double excitations greater than 0.079985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0942 % Double Excitation Contribution : 86.9058 % ||T1||/||T2|| : 0.3882 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 | 6 | | 0.087245 | | 5 6 | 1 1 | 13 | | -0.348746 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.904618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.072372 Printed all double excitations greater than 0.186447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6491 % Double Excitation Contribution : 99.3509 % ||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 | 5 | | -0.016401 | | 1 2 | 2 1 | 6 | | 0.051001 | | 5 6 | 1 1 | 13 | | -0.042988 | | 5 6 | 3 1 | 15 | | -0.033738 | | 5 6 | 5 1 | 17 | | 0.017150 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | 303 | 0.801556 | | 5 5 2 1 | 2 6 1 1 | 6 6 | 766 | -0.567567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.016114 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= 0.611709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096846 2.635319 2 0.624181 16.984823 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= 0.624181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096806 2.634232 2 0.623881 16.976658 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= 0.623881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096807 2.634257 2 0.623888 16.976861 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 -198.473928257029200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5353 % Double Excitation Contribution : 15.4647 % ||T1||/||T2|| : 2.3380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.916739 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.369461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.183886 Printed all double excitations greater than 0.078650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9270 % Double Excitation Contribution : 87.0730 % ||T1||/||T2|| : 0.3853 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 | 6 | | 0.088363 | | 5 6 | 1 1 | 13 | | -0.345810 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.904494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.071908 Printed all double excitations greater than 0.186626 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098311 2.675170 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098307 2.675067 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 -198.999509527636576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0136 % Double Excitation Contribution : 14.9864 % ||T1||/||T2|| : 2.3817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.919338 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | 772 | 0.363098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.184406 Printed all double excitations greater than 0.077424 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.137021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0641550540 1.7457478232 2 0.5336376211 14.5210183379 3 1.0115052798 27.5244588004 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -199.033661398287677 @@ 2 2 -198.564178831133120 @@ 2 3 -198.086311172431351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7895 % Double Excitation Contribution (+/-): 0.1209 % / 3.0896 % ||T1||/||T2|| : 5.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.979695 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.159219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1469 % Double Excitation Contribution (+/-): 1.3065 % / 72.5466 % ||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 | 6 | | 0.159007 | | 5 6 | 1 1 | 13 | | -0.481695 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.832833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.102268 Printed all double excitations greater than 0.171876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7730 % Double Excitation Contribution (+/-): 0.4242 % / 97.8029 % ||T1||/||T2|| : 0.1343 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 | 6 | | 0.068595 | | 5 6 | 1 1 | 13 | | -0.070014 | | 5 6 | 3 1 | 15 | | -0.070025 | | 5 6 | 5 1 | 17 | | 0.038016 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.897765 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.387112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.026630 Printed all double excitations greater than 0.198219 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= 1.011505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064476 1.754491 2 0.537844 14.635469 3 1.014960 27.618469 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= 1.014960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064469 1.754302 2 0.537731 14.632403 3 1.014868 27.615955 Converged root to diff. 0.000092 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -198.082948755292819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8261 % Double Excitation Contribution (+/-): 0.1209 % / 3.0530 % ||T1||/||T2|| : 5.5233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.979882 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.158124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1318 % Double Excitation Contribution (+/-): 1.3126 % / 72.5556 % ||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 | 6 | | 0.159870 | | 5 6 | 1 1 | 13 | | -0.481083 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.832552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.102239 Printed all double excitations greater than 0.171893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7901 % Double Excitation Contribution (+/-): 0.4264 % / 97.7835 % ||T1||/||T2|| : 0.1350 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 | 6 | | 0.069518 | | 5 6 | 1 1 | 13 | | -0.070432 | | 5 6 | 3 1 | 15 | | -0.070182 | | 5 6 | 5 1 | 17 | | 0.038069 | +-----------------------------------------------------------------------------+ | 5 5 6 5 | 6 2 1 1 | 18 16 | (-) 303 | -0.896008 | | 5 5 2 1 | 2 6 1 1 | 6 6 | (-) 766 | 0.390660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.026759 Printed all double excitations greater than 0.198202 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= 0.537731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065583 1.784610 2 0.551204 14.999024 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= 0.551204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065557 1.783898 2 0.550869 14.989906 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= 0.550869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065557 1.783908 2 0.550877 14.990125 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 -198.546939493027395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9403 % Double Excitation Contribution (+/-): 0.1210 % / 2.9387 % ||T1||/||T2|| : 5.6288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 6 | 1 1 | 13 | | 0.980462 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.154666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0153 % Double Excitation Contribution (+/-): 1.3311 % / 72.6536 % ||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 | 6 | | 0.162668 | | 5 6 | 1 1 | 13 | | -0.478385 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.832109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.102010 Printed all double excitations greater than 0.172029 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066537 1.810564 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066537 1.810560 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 -199.031279576982371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0302 % Double Excitation Contribution (+/-): 0.1211 % / 2.8487 % ||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 | 13 | | 0.980921 | +-----------------------------------------------------------------------------+ | 2 5 5 1 | 1 6 1 1 | 12 6 | (-) 772 | -0.151885 | +=============================================================================+ 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: 1368 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.182804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0948844003 2.5819358730 2 0.6079052109 16.5419422572 3 1.0627583363 28.9191254124 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.002932051948193 @@ 3 2 -198.489911241372738 @@ 3 3 -198.035058115944167 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.8376 % Double Excitation Contribution : 16.1624 % ||T1||/||T2|| : 2.2775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.912934 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.378549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.183126 Printed all double excitations greater than 0.080405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.1394 % Double Excitation Contribution : 86.8606 % ||T1||/||T2|| : 0.3889 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 | 7 | | 0.086902 | | 5 7 | 1 1 | 14 | | -0.349555 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.904717 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.072497 Printed all double excitations greater than 0.186398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9191 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6432 % Double Excitation Contribution : 99.3568 % ||T1||/||T2|| : 0.0805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.016384 | | 1 3 | 2 1 | 7 | | 0.050678 | | 5 7 | 1 1 | 14 | | -0.042725 | | 5 7 | 3 1 | 16 | | -0.033649 | | 5 7 | 5 1 | 18 | | 0.017113 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.802283 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.566761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.016040 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= 1.062758 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095330 2.594066 2 0.611801 16.647940 3 1.065695 28.999028 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= 1.065695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.095320 2.593787 2 0.611709 16.645448 3 1.065625 28.997126 Converged root to diff. 0.000070 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.032191635831481 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0061 % Double Excitation Contribution : 15.9939 % ||T1||/||T2|| : 2.2918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.913855 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.376377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.183310 Printed all double excitations greater than 0.079985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6454 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.0942 % Double Excitation Contribution : 86.9058 % ||T1||/||T2|| : 0.3882 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 | 7 | | 0.087245 | | 5 7 | 1 1 | 14 | | -0.348746 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.904618 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.072372 Printed all double excitations greater than 0.186447 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6491 % Double Excitation Contribution : 99.3509 % ||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 | 6 | | -0.016401 | | 1 3 | 2 1 | 7 | | 0.051001 | | 5 7 | 1 1 | 14 | | -0.042988 | | 5 7 | 3 1 | 16 | | -0.033738 | | 5 7 | 5 1 | 18 | | 0.017150 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | 327 | 0.801556 | | 3 5 5 1 | 1 1 1 2 | 12 7 | 791 | -0.567567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.016114 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= 0.611709 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096846 2.635319 2 0.624181 16.984823 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= 0.624181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096806 2.634232 2 0.623881 16.976658 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= 0.623881 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.096807 2.634257 2 0.623888 16.976861 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 -198.473928257029200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5353 % Double Excitation Contribution : 15.4647 % ||T1||/||T2|| : 2.3380 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.916739 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.369461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.183886 Printed all double excitations greater than 0.078650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.9270 % Double Excitation Contribution : 87.0730 % ||T1||/||T2|| : 0.3853 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 | 7 | | 0.088363 | | 5 7 | 1 1 | 14 | | -0.345810 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.904494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.071908 Printed all double excitations greater than 0.186626 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.096807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098311 2.675170 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.098311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.098307 2.675067 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 -198.999509527636576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0136 % Double Excitation Contribution : 14.9864 % ||T1||/||T2|| : 2.3817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.919338 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | 797 | 0.363098 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.184406 Printed all double excitations greater than 0.077424 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.137021 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0641550540 1.7457478232 2 0.5336376211 14.5210183379 3 1.0115052798 27.5244588004 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -199.033661398287677 @@ 3 2 -198.564178831133120 @@ 3 3 -198.086311172431351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7895 % Double Excitation Contribution (+/-): 0.1209 % / 3.0896 % ||T1||/||T2|| : 5.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.979695 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.159219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.196763 Printed all double excitations greater than 0.035836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1469 % Double Excitation Contribution (+/-): 1.3065 % / 72.5466 % ||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 | 7 | | 0.159007 | | 5 7 | 1 1 | 14 | | -0.481695 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.832833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.102268 Printed all double excitations greater than 0.171876 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7730 % Double Excitation Contribution (+/-): 0.4242 % / 97.8029 % ||T1||/||T2|| : 0.1343 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 | 7 | | 0.068595 | | 5 7 | 1 1 | 14 | | -0.070014 | | 5 7 | 3 1 | 16 | | -0.070025 | | 5 7 | 5 1 | 18 | | 0.038016 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.897765 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.387112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9858 Printed all single excitations greater than 0.026630 Printed all double excitations greater than 0.198219 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= 1.011505 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064476 1.754491 2 0.537844 14.635469 3 1.014960 27.618469 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= 1.014960 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064469 1.754302 2 0.537731 14.632403 3 1.014868 27.615955 Converged root to diff. 0.000092 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -198.082948755292819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8261 % Double Excitation Contribution (+/-): 0.1209 % / 3.0530 % ||T1||/||T2|| : 5.5233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.979882 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.158124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196801 Printed all double excitations greater than 0.035631 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.1318 % Double Excitation Contribution (+/-): 1.3126 % / 72.5556 % ||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 | 7 | | 0.159870 | | 5 7 | 1 1 | 14 | | -0.481083 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.832552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.102239 Printed all double excitations greater than 0.171893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7901 % Double Excitation Contribution (+/-): 0.4264 % / 97.7835 % ||T1||/||T2|| : 0.1350 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 | 7 | | 0.069518 | | 5 7 | 1 1 | 14 | | -0.070432 | | 5 7 | 3 1 | 16 | | -0.070182 | | 5 7 | 5 1 | 18 | | 0.038069 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 4 2 1 | 4 18 | (-) 327 | -0.896008 | | 3 5 5 1 | 1 1 1 2 | 12 7 | (-) 791 | 0.390660 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.026759 Printed all double excitations greater than 0.198202 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= 0.537731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065583 1.784610 2 0.551204 14.999024 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= 0.551204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065557 1.783898 2 0.550869 14.989906 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= 0.550869 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065557 1.783908 2 0.550877 14.990125 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 -198.546939493027395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9403 % Double Excitation Contribution (+/-): 0.1210 % / 2.9387 % ||T1||/||T2|| : 5.6288 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 7 | 1 1 | 14 | | 0.980462 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.154666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.196917 Printed all double excitations greater than 0.034984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.9901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 26.0153 % Double Excitation Contribution (+/-): 1.3311 % / 72.6536 % ||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 | 7 | | 0.162668 | | 5 7 | 1 1 | 14 | | -0.478385 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.832109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.102010 Printed all double excitations greater than 0.172029 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066537 1.810564 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.066537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.066537 1.810560 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 -199.031279576982371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.8106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0302 % Double Excitation Contribution (+/-): 0.1211 % / 2.8487 % ||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 | 14 | | 0.980921 | +-----------------------------------------------------------------------------+ | 1 5 7 1 | 4 1 1 2 | 18 7 | (-) 797 | -0.151885 | +=============================================================================+ 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: 1272 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.472929 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1763176947 4.7978485332 2 0.5593709990 15.2212591707 3 1.4655460342 39.8795362129 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.921498757589376 @@ 4 2 -198.538445453244748 @@ 4 3 -197.632270418119163 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0164 % Double Excitation Contribution : 99.9836 % ||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 | 5 | | -0.004484 | | 3 2 | 1 1 | 3 | | -0.004484 | | 6 7 | 1 1 | 10 | | 0.006903 | | 6 7 | 2 1 | 11 | | 0.003380 | | 7 6 | 1 1 | 8 | | 0.006903 | | 7 6 | 2 1 | 9 | | 0.003380 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.855643 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.506938 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.002560 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0314 % Double Excitation Contribution : 99.9686 % ||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 | 5 | | 0.009967 | | 2 3 | 2 1 | 6 | | 0.004032 | | 3 2 | 1 1 | 3 | | 0.009967 | | 3 2 | 2 1 | 4 | | 0.004032 | | 6 7 | 1 1 | 10 | | 0.005946 | | 7 6 | 1 1 | 8 | | 0.005946 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.502106 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.850879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.003542 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8715 % Double Excitation Contribution : 8.1285 % ||T1||/||T2|| : 3.3619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.649761 | | 3 2 | 1 1 | 3 | | 0.649761 | | 6 7 | 1 1 | 10 | | -0.192775 | | 7 6 | 1 1 | 8 | | 0.192775 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.085546 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.085546 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.156050 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.156050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.191699 Printed all double excitations greater than 0.057021 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= 1.465546 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176561 4.804470 2 0.560083 15.240644 3 1.465563 39.880010 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 -197.632253009063930 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0164 % Double Excitation Contribution : 99.9836 % ||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 | 5 | | -0.004486 | | 3 2 | 1 1 | 3 | | -0.004486 | | 6 7 | 1 1 | 10 | | 0.006907 | | 6 7 | 2 1 | 11 | | 0.003379 | | 7 6 | 1 1 | 8 | | 0.006907 | | 7 6 | 2 1 | 9 | | 0.003379 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.855472 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.507226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.002561 Printed all double excitations greater than 0.199984 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0315 % Double Excitation Contribution : 99.9685 % ||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 | 5 | | 0.009990 | | 2 3 | 2 1 | 6 | | 0.004032 | | 3 2 | 1 1 | 3 | | 0.009990 | | 3 2 | 2 1 | 4 | | 0.004032 | | 6 7 | 1 1 | 10 | | 0.005963 | | 7 6 | 1 1 | 8 | | 0.005963 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.502364 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.850680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.003549 Printed all double excitations greater than 0.199969 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.8800 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8792 % Double Excitation Contribution : 8.1208 % ||T1||/||T2|| : 3.3636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.649800 | | 3 2 | 1 1 | 3 | | 0.649800 | | 6 7 | 1 1 | 10 | | -0.192746 | | 7 6 | 1 1 | 8 | | 0.192746 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | 51 | 0.085540 | | 3 5 1 6 | 1 2 2 1 | 3 14 | 250 | -0.085540 | | 6 1 3 5 | 2 1 1 1 | 6 17 | 1168 | 0.155941 | | 8 2 1 6 | 1 1 1 1 | 1 22 | 1218 | -0.155941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.191707 Printed all double excitations greater than 0.056994 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= 0.560083 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.200136 5.445966 2 0.623079 16.954849 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= 0.623079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198804 5.409735 2 0.619824 16.866275 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= 0.619824 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198874 5.411632 2 0.619995 16.870933 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= 0.619995 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.198870 5.411533 2 0.619986 16.870687 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 -198.477830102151273 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0176 % Double Excitation Contribution : 99.9824 % ||T1||/||T2|| : 0.0133 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004764 | | 3 2 | 1 1 | 3 | | -0.004764 | | 6 7 | 1 1 | 10 | | 0.007162 | | 6 7 | 2 1 | 11 | | 0.003327 | | 7 6 | 1 1 | 8 | | 0.007162 | | 7 6 | 2 1 | 9 | | 0.003327 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.842798 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.527873 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.002654 Printed all double excitations greater than 0.199982 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.8707 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0437 % Double Excitation Contribution : 99.9563 % ||T1||/||T2|| : 0.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.011807 | | 3 2 | 1 1 | 3 | | 0.011807 | | 6 7 | 1 1 | 10 | | 0.007489 | | 7 6 | 1 1 | 8 | | 0.007489 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.520285 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | 0.835597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.004183 Printed all double excitations greater than 0.199956 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.198870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.207140 5.636558 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.207140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206990 5.632480 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.206990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.206993 5.632554 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 -198.890823895830152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0180 % Double Excitation Contribution : 99.9820 % ||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 | 5 | | -0.004850 | | 3 2 | 1 1 | 3 | | -0.004850 | | 6 7 | 1 1 | 10 | | 0.007249 | | 6 7 | 2 1 | 11 | | 0.003313 | | 7 6 | 1 1 | 8 | | 0.007249 | | 7 6 | 2 1 | 9 | | 0.003313 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | 260 | 0.839317 | | 8 5 2 2 | 1 2 1 1 | 5 6 | 725 | -0.533351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.002685 Printed all double excitations greater than 0.199982 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.419808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1656451942 4.5074350214 2 0.4765356657 12.9671950885 3 1.4114595449 38.4077679738 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -198.932171258099459 @@ 4 2 -198.621280786602256 @@ 4 3 -197.686356907354281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5074 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0637 % Double Excitation Contribution (+/-): 0.0383 % / 99.8980 % ||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 | 5 | | 0.007597 | | 3 2 | 1 1 | 3 | | -0.007597 | | 6 7 | 1 1 | 10 | | -0.014234 | | 6 7 | 2 1 | 11 | | -0.007106 | | 7 6 | 1 1 | 8 | | 0.014234 | | 7 6 | 2 1 | 9 | | 0.007106 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.894986 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.432091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.005047 Printed all double excitations greater than 0.199936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1096 % Double Excitation Contribution (+/-): 0.0616 % / 99.8287 % ||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 | 5 | | -0.019391 | | 2 3 | 2 1 | 6 | | -0.008106 | | 3 2 | 1 1 | 3 | | 0.019391 | | 3 2 | 2 1 | 4 | | 0.008106 | | 6 7 | 1 1 | 10 | | -0.009466 | | 7 6 | 1 1 | 8 | | 0.009466 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.426717 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.890953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.006622 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4800 % Double Excitation Contribution (+/-): 0.2461 % / 2.2739 % ||T1||/||T2|| : 6.2195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.632826 | | 3 2 | 1 1 | 3 | | 0.632826 | | 6 7 | 1 1 | 10 | | 0.294608 | | 7 6 | 1 1 | 8 | | 0.294608 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.070308 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.070308 | | 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.034440 | | 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.034440 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.060416 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.060416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197464 Printed all double excitations greater than 0.031749 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= 1.411460 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.165952 4.515791 2 0.477313 12.988340 3 1.411473 38.408139 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 -197.686343279294476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0638 % Double Excitation Contribution (+/-): 0.0383 % / 99.8979 % ||T1||/||T2|| : 0.0253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.007606 | | 3 2 | 1 1 | 3 | | -0.007606 | | 6 7 | 1 1 | 10 | | -0.014244 | | 6 7 | 2 1 | 11 | | -0.007103 | | 7 6 | 1 1 | 8 | | 0.014244 | | 7 6 | 2 1 | 9 | | 0.007103 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.894702 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.432674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.005050 Printed all double excitations greater than 0.199936 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1101 % Double Excitation Contribution (+/-): 0.0617 % / 99.8282 % ||T1||/||T2|| : 0.0332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.019431 | | 2 3 | 2 1 | 6 | | -0.008108 | | 3 2 | 1 1 | 3 | | 0.019431 | | 3 2 | 2 1 | 4 | | 0.008108 | | 6 7 | 1 1 | 10 | | -0.009507 | | 7 6 | 1 1 | 8 | | 0.009507 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.427268 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.890638 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.006636 Printed all double excitations greater than 0.199890 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 38.4081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4813 % Double Excitation Contribution (+/-): 0.2457 % / 2.2730 % ||T1||/||T2|| : 6.2212 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.632848 | | 3 2 | 1 1 | 3 | | 0.632848 | | 6 7 | 1 1 | 10 | | 0.294571 | | 7 6 | 1 1 | 8 | | 0.294571 | +-----------------------------------------------------------------------------+ | 8 2 6 1 | 1 1 1 2 | 13 3 | (-) 51 | -0.070298 | | 3 5 1 6 | 1 2 2 1 | 3 14 | (-) 250 | 0.070298 | | 8 6 2 1 | 1 1 1 2 | 5 3 | (-) 668 | -0.034441 | | 7 5 1 2 | 1 2 2 1 | 3 6 | (-) 723 | 0.034441 | | 6 1 3 5 | 2 1 1 1 | 6 17 | (-) 1168 | -0.060390 | | 8 2 1 6 | 1 1 1 1 | 1 22 | (-) 1218 | -0.060390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.197465 Printed all double excitations greater than 0.031741 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= 0.477313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.192113 5.227652 2 0.540266 14.701375 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= 0.540266 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190722 5.189802 2 0.537109 14.615483 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= 0.537109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190792 5.191724 2 0.537270 14.619857 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= 0.537270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190789 5.191626 2 0.537262 14.619634 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 -198.560554785316413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0688 % Double Excitation Contribution (+/-): 0.0372 % / 99.8939 % ||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 | 5 | | 0.008222 | | 3 2 | 1 1 | 3 | | -0.008222 | | 6 7 | 1 1 | 10 | | -0.014804 | | 6 7 | 2 1 | 11 | | -0.006951 | | 7 6 | 1 1 | 8 | | 0.014804 | | 7 6 | 2 1 | 9 | | 0.006951 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.875430 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.470200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.005248 Printed all double excitations greater than 0.199931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1533 % Double Excitation Contribution (+/-): 0.0624 % / 99.7843 % ||T1||/||T2|| : 0.0392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.022775 | | 2 3 | 2 1 | 6 | | -0.008217 | | 3 2 | 1 1 | 3 | | 0.022775 | | 3 2 | 2 1 | 4 | | 0.008217 | | 6 7 | 1 1 | 10 | | -0.012670 | | 7 6 | 1 1 | 8 | | 0.012670 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.462019 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | 0.868816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.007832 Printed all double excitations greater than 0.199847 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197982 5.387358 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197982 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197844 5.383604 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197846 5.383676 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 -198.899969979917444 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0703 % Double Excitation Contribution (+/-): 0.0370 % / 99.8928 % ||T1||/||T2|| : 0.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.008381 | | 3 2 | 1 1 | 3 | | -0.008381 | | 6 7 | 1 1 | 10 | | -0.014954 | | 6 7 | 2 1 | 11 | | -0.006918 | | 7 6 | 1 1 | 8 | | 0.014954 | | 7 6 | 2 1 | 9 | | 0.006918 | +-----------------------------------------------------------------------------+ | 8 5 6 6 | 1 2 1 1 | 13 14 | (-) 260 | 0.871131 | | 8 5 2 2 | 1 2 1 1 | 5 6 | (-) 725 | -0.478068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.005301 Printed all double excitations greater than 0.199930 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1468 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.828791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4964215378 13.5083171941 2 0.5851695735 15.9232740929 3 0.6554287907 17.8351246467 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.601394914518124 @@ 5 2 -198.512646878765764 @@ 5 3 -198.442387661552914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5083 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7387 % Double Excitation Contribution : 10.2613 % ||T1||/||T2|| : 2.9573 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 | | 0.925447 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.080222 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.122755 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.179931 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.179931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.189461 Printed all double excitations greater than 0.064066 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0408 % Double Excitation Contribution : 99.9592 % ||T1||/||T2|| : 0.0202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.010614 | | 3 7 | 1 1 | 24 | | -0.010614 | | 6 2 | 1 1 | 13 | | 0.008245 | | 7 3 | 1 1 | 15 | | -0.008245 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.696161 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.696161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.004040 Printed all double excitations greater than 0.199959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.3551 % Double Excitation Contribution : 92.6449 % ||T1||/||T2|| : 0.2818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.145557 | | 5 1 | 1 2 | 7 | | -0.225946 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.656186 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.656186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.054240 Printed all double excitations greater than 0.192504 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= 0.655429 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499098 13.581145 2 0.595355 16.200441 3 0.664122 18.071672 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= 0.664122 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498974 13.577775 2 0.594871 16.187253 3 0.663707 18.060386 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= 0.663707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.498980 13.577930 2 0.594894 16.187888 3 0.663727 18.060939 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 -198.434089121369254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1053 % Double Excitation Contribution : 9.8947 % ||T1||/||T2|| : 3.0177 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 | | 0.926978 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.081327 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.124114 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.173941 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.173941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9705 Printed all single excitations greater than 0.189848 Printed all double excitations greater than 0.062912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.1879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0430 % Double Excitation Contribution : 99.9570 % ||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 | 22 | | 0.010952 | | 3 7 | 1 1 | 24 | | -0.010952 | | 6 2 | 1 1 | 13 | | 0.008452 | | 7 3 | 1 1 | 15 | | -0.008452 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695736 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.004146 Printed all double excitations greater than 0.199957 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.0609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.9375 % Double Excitation Contribution : 93.0625 % ||T1||/||T2|| : 0.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.147846 | | 5 1 | 1 2 | 7 | | -0.215218 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.657451 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.657451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.052678 Printed all double excitations greater than 0.192938 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= 0.594894 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499953 13.604412 2 0.598661 16.290386 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= 0.598661 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499903 13.603064 2 0.598459 16.284885 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= 0.598459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.499906 13.603136 2 0.598469 16.285183 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 -198.499346981523871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2370 % Double Excitation Contribution : 9.7630 % ||T1||/||T2|| : 3.0402 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 | | 0.927517 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.081734 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.124606 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.171726 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.171726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.189986 Printed all double excitations greater than 0.062491 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0438 % Double Excitation Contribution : 99.9562 % ||T1||/||T2|| : 0.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 6 | 1 1 | 22 | | 0.011074 | | 3 7 | 1 1 | 24 | | -0.011074 | | 6 2 | 1 1 | 13 | | 0.008524 | | 7 3 | 1 1 | 15 | | -0.008524 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.695578 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | -0.695578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.004184 Printed all double excitations greater than 0.199956 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.499906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501220 13.638893 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.501220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.501204 13.638454 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 -198.596612489198833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4024 % Double Excitation Contribution : 9.5976 % ||T1||/||T2|| : 3.0691 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 | | 0.928186 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | 151 | 0.082269 | | 5 1 1 1 | 3 2 2 2 | 9 7 | 159 | 0.125235 | | 2 1 5 2 | 2 1 1 1 | 13 5 | 689 | 0.168896 | | 4 1 6 3 | 1 1 1 1 | 14 6 | 1070 | 0.168896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.190160 Printed all double excitations greater than 0.061960 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2911 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.993001 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1394431587 3.7944413661 2 0.2135910840 5.8121090502 3 0.9847592876 26.7966633292 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -198.958373293605149 @@ 5 2 -198.884225368293698 @@ 5 3 -198.113057164679816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5322 % Double Excitation Contribution (+/-): 0.0876 % / 0.3802 % ||T1||/||T2|| : 14.5871 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 | | 0.993011 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014409 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014117 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.017726 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.017726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013679 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9868 % Double Excitation Contribution (+/-): 0.0370 % / 98.9762 % ||T1||/||T2|| : 0.0998 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 | | -0.094729 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.699968 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.019868 Printed all double excitations greater than 0.199011 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3942 % Double Excitation Contribution (+/-): 0.1017 % / 5.5040 % ||T1||/||T2|| : 4.1035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.963086 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.214186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.194313 Printed all double excitations greater than 0.047353 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= 0.984759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139453 3.794719 2 0.213777 5.817159 3 0.984763 26.796772 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -198.113053176427968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5325 % Double Excitation Contribution (+/-): 0.0876 % / 0.3799 % ||T1||/||T2|| : 14.5919 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 | | 0.993013 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014409 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014117 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.017682 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.017682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199532 Printed all double excitations greater than 0.013674 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8172 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.9827 % Double Excitation Contribution (+/-): 0.0370 % / 98.9804 % ||T1||/||T2|| : 0.0996 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 | | -0.094511 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.699982 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.699982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.019826 Printed all double excitations greater than 0.199015 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3942 % Double Excitation Contribution (+/-): 0.1017 % / 5.5040 % ||T1||/||T2|| : 4.1035 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 1 | 1 | | -0.963086 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 2 | 9 7 | (-) 159 | -0.214186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.194313 Printed all double excitations greater than 0.047353 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= 0.213777 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140329 3.818558 2 0.228713 6.223608 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= 0.228713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140316 3.818203 2 0.228463 6.216804 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= 0.228463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140317 3.818209 2 0.228468 6.216918 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 -198.869348901289300 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5531 % Double Excitation Contribution (+/-): 0.0873 % / 0.3596 % ||T1||/||T2|| : 14.9248 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 | | 0.993099 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014368 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014032 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.014780 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.014780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.013371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2169 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7362 % Double Excitation Contribution (+/-): 0.0362 % / 99.2276 % ||T1||/||T2|| : 0.0861 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 | | -0.080184 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.700864 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.700864 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.017160 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= 0.140317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140400 3.820468 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 -198.957416839154092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5534 % Double Excitation Contribution (+/-): 0.0873 % / 0.3593 % ||T1||/||T2|| : 14.9301 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 | | 0.993101 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 1 2 1 | 8 1 | (-) 8 | 0.014366 | | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 151 | 0.014025 | | 2 1 5 2 | 2 1 1 1 | 13 5 | (-) 689 | -0.014758 | | 4 1 6 3 | 1 1 1 1 | 14 6 | (-) 1070 | -0.014758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199553 Printed all double excitations greater than 0.013366 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.168226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1442469811 3.9251600244 2 0.5548130233 15.0972303431 3 1.0536218906 28.6705100782 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.953569471160336 @@ 6 2 -198.543003428929779 @@ 6 3 -198.044194561641348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1417 % Double Excitation Contribution : 28.8583 % ||T1||/||T2|| : 1.5701 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 | 5 | | 0.841110 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.519300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.168691 Printed all double excitations greater than 0.107440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1433 % Double Excitation Contribution : 74.8567 % ||T1||/||T2|| : 0.5796 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 | 5 | | -0.491009 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.839956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.100286 Printed all double excitations greater than 0.173039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6716 % Double Excitation Contribution : 99.3284 % ||T1||/||T2|| : 0.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.020890 | | 1 6 | 2 1 | 15 | | 0.059204 | | 5 2 | 1 1 | 5 | | -0.038132 | | 5 2 | 3 1 | 7 | | -0.026648 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.681211 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.715505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.016390 Printed all double excitations greater than 0.199327 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= 1.053622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144988 3.945322 2 0.558279 15.191531 3 1.056261 28.742336 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= 1.056261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144971 3.944869 2 0.558200 15.189392 3 1.056202 28.740723 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.041614277066515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5103 % Double Excitation Contribution : 28.4897 % ||T1||/||T2|| : 1.5843 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 | 5 | | 0.843296 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.515774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.169128 Printed all double excitations greater than 0.106752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9746 % Double Excitation Contribution : 75.0254 % ||T1||/||T2|| : 0.5770 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 | 5 | | -0.489179 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.840672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.099949 Printed all double excitations greater than 0.173234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6782 % Double Excitation Contribution : 99.3218 % ||T1||/||T2|| : 0.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.020994 | | 1 6 | 2 1 | 15 | | 0.059521 | | 5 2 | 1 1 | 5 | | -0.038403 | | 5 2 | 3 1 | 7 | | -0.026713 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | 13 | -0.681505 | | 1 1 6 1 | 3 1 1 2 | 16 6 | 586 | 0.715134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.016471 Printed all double excitations greater than 0.199321 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= 0.558200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147796 4.021731 2 0.570848 15.533551 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= 0.570848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147730 4.019931 2 0.570569 15.525961 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= 0.570569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147731 4.019970 2 0.570575 15.526133 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 -198.527241534896859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8122 % Double Excitation Contribution : 27.1878 % ||T1||/||T2|| : 1.6365 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 | 5 | | 0.850967 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.503115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.170660 Printed all double excitations greater than 0.104284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.3355 % Double Excitation Contribution : 75.6645 % ||T1||/||T2|| : 0.5671 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 | 5 | | -0.482216 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.843494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.098662 Printed all double excitations greater than 0.173971 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149732 4.074405 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149723 4.074170 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -198.948093442123195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6699 % Double Excitation Contribution : 26.3301 % ||T1||/||T2|| : 1.6727 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 | 5 | | 0.855983 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | 127 | 0.494602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.171662 Printed all double excitations greater than 0.102626 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.188655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1360644250 3.7025013467 2 0.4606027627 12.5336387450 3 1.0702378010 29.1226519978 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -198.961752027251976 @@ 6 2 -198.637213689543103 @@ 6 3 -198.027578651326252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2659 % Double Excitation Contribution (+/-): 0.0916 % / 6.6424 % ||T1||/||T2|| : 3.7215 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 | 5 | | 0.962159 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.247805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.1327 % Double Excitation Contribution (+/-): 0.9088 % / 51.9585 % ||T1||/||T2|| : 0.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.155332 | | 5 2 | 1 1 | 5 | | -0.665088 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.701781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.137306 Printed all double excitations greater than 0.145420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2793 % Double Excitation Contribution (+/-): 0.4894 % / 97.2312 % ||T1||/||T2|| : 0.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.047974 | | 1 6 | 2 1 | 15 | | 0.114634 | | 5 2 | 1 1 | 5 | | -0.038659 | | 5 2 | 3 1 | 7 | | -0.055360 | | 5 2 | 5 1 | 9 | | 0.031786 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.639378 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.738977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.030195 Printed all double excitations greater than 0.197708 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= 1.070238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136618 3.717565 2 0.464626 12.643115 3 1.073036 29.198786 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= 1.073036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136610 3.717348 2 0.464537 12.640691 3 1.072973 29.197090 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -198.024843095241977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4035 % Double Excitation Contribution (+/-): 0.0918 % / 6.5047 % ||T1||/||T2|| : 3.7629 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 | 5 | | 0.962874 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.245045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193291 Printed all double excitations greater than 0.051367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.8867 % Double Excitation Contribution (+/-): 0.9151 % / 52.1982 % ||T1||/||T2|| : 0.9396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.156351 | | 5 2 | 1 1 | 5 | | -0.662914 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.703191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.136948 Printed all double excitations greater than 0.145758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3042 % Double Excitation Contribution (+/-): 0.4907 % / 97.2051 % ||T1||/||T2|| : 0.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 1 1 | 14 | | -0.048144 | | 1 6 | 2 1 | 15 | | 0.115520 | | 5 2 | 1 1 | 5 | | -0.038989 | | 5 2 | 3 1 | 7 | | -0.055438 | | 5 2 | 5 1 | 9 | | 0.031826 | +-----------------------------------------------------------------------------+ | 6 2 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.640511 | | 1 1 6 1 | 3 1 1 2 | 16 6 | (-) 586 | -0.737764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.030359 Printed all double excitations greater than 0.197682 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= 0.464537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139069 3.784247 2 0.481316 13.097275 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= 0.481316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139010 3.782643 2 0.480923 13.086591 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= 0.480923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139011 3.782668 2 0.480932 13.086834 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 -198.616884120864853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9331 % Double Excitation Contribution (+/-): 0.0925 % / 5.9743 % ||T1||/||T2|| : 3.9348 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 | 5 | | 0.965612 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.234113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.7935 % Double Excitation Contribution (+/-): 0.9398 % / 53.2667 % ||T1||/||T2|| : 0.9191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 6 | 2 1 | 15 | | 0.160532 | | 5 2 | 1 1 | 5 | | -0.653269 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.709574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.135342 Printed all double excitations greater than 0.147250 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140170 3.814233 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140171 3.814242 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 -198.957645633525772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1521 % Double Excitation Contribution (+/-): 0.0929 % / 5.7550 % ||T1||/||T2|| : 4.0125 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 | 5 | | 0.966742 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 2 2 1 1 | 2 6 | (-) 127 | 0.229441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.194064 Printed all double excitations greater than 0.048365 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1368 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.168226 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1442469811 3.9251600244 2 0.5548130233 15.0972303431 3 1.0536218906 28.6705100782 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.953569471160336 @@ 7 2 -198.543003428929779 @@ 7 3 -198.044194561641348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9252 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.1417 % Double Excitation Contribution : 28.8583 % ||T1||/||T2|| : 1.5701 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 | 6 | | 0.841110 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.519300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.168691 Printed all double excitations greater than 0.107440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.1433 % Double Excitation Contribution : 74.8567 % ||T1||/||T2|| : 0.5796 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 | 6 | | -0.491009 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.839956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.100286 Printed all double excitations greater than 0.173039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6716 % Double Excitation Contribution : 99.3284 % ||T1||/||T2|| : 0.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.020890 | | 1 7 | 2 1 | 16 | | 0.059204 | | 5 3 | 1 1 | 6 | | -0.038132 | | 5 3 | 3 1 | 8 | | -0.026648 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.681211 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.715505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.016390 Printed all double excitations greater than 0.199327 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= 1.053622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144988 3.945322 2 0.558279 15.191531 3 1.056261 28.742336 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= 1.056261 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.144971 3.944869 2 0.558200 15.189392 3 1.056202 28.740723 Converged root to diff. 0.000059 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.041614277066486 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9449 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.5103 % Double Excitation Contribution : 28.4897 % ||T1||/||T2|| : 1.5843 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 | 6 | | 0.843296 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.515774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.169128 Printed all double excitations greater than 0.106752 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.9746 % Double Excitation Contribution : 75.0254 % ||T1||/||T2|| : 0.5770 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 | 6 | | -0.489179 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.840672 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.099949 Printed all double excitations greater than 0.173234 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6782 % Double Excitation Contribution : 99.3218 % ||T1||/||T2|| : 0.0826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.020994 | | 1 7 | 2 1 | 16 | | 0.059521 | | 5 3 | 1 1 | 6 | | -0.038403 | | 5 3 | 3 1 | 8 | | -0.026713 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | 14 | -0.681505 | | 7 1 1 1 | 2 3 1 2 | 2 8 | 819 | 0.715134 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.016471 Printed all double excitations greater than 0.199321 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= 0.558200 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147796 4.021731 2 0.570848 15.533551 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= 0.570848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147730 4.019931 2 0.570569 15.525961 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= 0.570569 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147731 4.019970 2 0.570575 15.526133 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 -198.527241534896859 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8122 % Double Excitation Contribution : 27.1878 % ||T1||/||T2|| : 1.6365 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 | 6 | | 0.850967 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.503115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.170660 Printed all double excitations greater than 0.104284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.3355 % Double Excitation Contribution : 75.6645 % ||T1||/||T2|| : 0.5671 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 | 6 | | -0.482216 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.843494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9716 Printed all single excitations greater than 0.098662 Printed all double excitations greater than 0.173971 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149732 4.074405 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149732 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149723 4.074170 Converged root to diff. 0.000009 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -198.948093442123195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6699 % Double Excitation Contribution : 26.3301 % ||T1||/||T2|| : 1.6727 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 | 6 | | 0.855983 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | 128 | 0.494602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.171662 Printed all double excitations greater than 0.102626 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2717 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.188655 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1360644250 3.7025013467 2 0.4606027627 12.5336387450 3 1.0702378010 29.1226519978 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -198.961752027251976 @@ 7 2 -198.637213689543103 @@ 7 3 -198.027578651326252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2659 % Double Excitation Contribution (+/-): 0.0916 % / 6.6424 % ||T1||/||T2|| : 3.7215 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 | 6 | | 0.962159 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.247805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193149 Printed all double excitations greater than 0.051900 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.1327 % Double Excitation Contribution (+/-): 0.9088 % / 51.9585 % ||T1||/||T2|| : 0.9442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.155332 | | 5 3 | 1 1 | 6 | | -0.665088 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.701781 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.137306 Printed all double excitations greater than 0.145420 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2793 % Double Excitation Contribution (+/-): 0.4894 % / 97.2312 % ||T1||/||T2|| : 0.1527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.047974 | | 1 7 | 2 1 | 16 | | 0.114634 | | 5 3 | 1 1 | 6 | | -0.038659 | | 5 3 | 3 1 | 8 | | -0.055360 | | 5 3 | 5 1 | 10 | | 0.031786 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.639378 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.738977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.030195 Printed all double excitations greater than 0.197708 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= 1.070238 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136618 3.717565 2 0.464626 12.643115 3 1.073036 29.198786 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= 1.073036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136610 3.717348 2 0.464537 12.640691 3 1.072973 29.197090 Converged root to diff. 0.000062 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -198.024843095241977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4035 % Double Excitation Contribution (+/-): 0.0918 % / 6.5047 % ||T1||/||T2|| : 3.7629 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 | 6 | | 0.962874 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.245045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193291 Printed all double excitations greater than 0.051367 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 46.8867 % Double Excitation Contribution (+/-): 0.9151 % / 52.1982 % ||T1||/||T2|| : 0.9396 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.156351 | | 5 3 | 1 1 | 6 | | -0.662914 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.703191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.136948 Printed all double excitations greater than 0.145758 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.3042 % Double Excitation Contribution (+/-): 0.4907 % / 97.2051 % ||T1||/||T2|| : 0.1536 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 1 1 | 15 | | -0.048144 | | 1 7 | 2 1 | 16 | | 0.115520 | | 5 3 | 1 1 | 6 | | -0.038989 | | 5 3 | 3 1 | 8 | | -0.055438 | | 5 3 | 5 1 | 10 | | 0.031826 | +-----------------------------------------------------------------------------+ | 6 3 2 1 | 2 1 1 1 | 14 1 | (-) 14 | -0.640511 | | 7 1 1 1 | 2 3 1 2 | 2 8 | (-) 819 | -0.737764 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.030359 Printed all double excitations greater than 0.197682 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= 0.464537 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139069 3.784247 2 0.481316 13.097275 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= 0.481316 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139010 3.782643 2 0.480923 13.086591 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= 0.480923 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139011 3.782668 2 0.480932 13.086834 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 -198.616884120864853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9331 % Double Excitation Contribution (+/-): 0.0925 % / 5.9743 % ||T1||/||T2|| : 3.9348 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 | 6 | | 0.965612 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.234113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.193838 Printed all double excitations greater than 0.049262 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.0868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 45.7935 % Double Excitation Contribution (+/-): 0.9398 % / 53.2667 % ||T1||/||T2|| : 0.9191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 7 | 2 1 | 16 | | 0.160532 | | 5 3 | 1 1 | 6 | | -0.653269 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.709574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.135342 Printed all double excitations greater than 0.147250 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140170 3.814233 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.140170 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140171 3.814242 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 -198.957645633525772 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1521 % Double Excitation Contribution (+/-): 0.0929 % / 5.7550 % ||T1||/||T2|| : 4.0125 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 | 6 | | 0.966742 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 1 1 1 | 3 6 | (-) 128 | 0.229441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.194064 Printed all double excitations greater than 0.048365 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1272 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.399256 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1992495406 5.4218558033 2 0.5414203875 14.7327981830 3 1.3950145433 37.9602767157 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.898566911665142 @@ 8 2 -198.556396064794257 @@ 8 3 -197.702801908997117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4219 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 7 | 1 1 | 10 | | -0.006720 | | 3 6 | 1 1 | 8 | | 0.006720 | | 6 3 | 1 1 | 5 | | 0.005324 | | 6 3 | 2 1 | 6 | | 0.002660 | | 7 2 | 1 1 | 3 | | -0.005324 | | 7 2 | 2 1 | 4 | | -0.002660 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703564 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.002643 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0320 % Double Excitation Contribution : 99.9680 % ||T1||/||T2|| : 0.0179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.009110 | | 2 7 | 2 1 | 11 | | -0.003581 | | 3 6 | 1 1 | 8 | | -0.009110 | | 3 6 | 2 1 | 9 | | -0.003581 | | 6 3 | 1 1 | 5 | | -0.007374 | | 7 2 | 1 1 | 3 | | -0.007374 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697974 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003577 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1939 % Double Excitation Contribution : 5.8061 % ||T1||/||T2|| : 4.0278 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.675540 | | 3 6 | 1 1 | 8 | | 0.675541 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.052851 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.124417 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.124417 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.052851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194107 Printed all double excitations greater than 0.048192 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= 1.395015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.199366 5.425034 2 0.541823 14.743755 3 1.395018 37.960368 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 -197.702798548382020 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.4250 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 7 | 1 1 | 10 | | -0.006723 | | 3 6 | 1 1 | 8 | | 0.006723 | | 6 3 | 1 1 | 5 | | 0.005324 | | 6 3 | 2 1 | 6 | | 0.002660 | | 7 2 | 1 1 | 3 | | -0.005324 | | 7 2 | 2 1 | 4 | | -0.002660 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703564 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.002643 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0320 % Double Excitation Contribution : 99.9680 % ||T1||/||T2|| : 0.0179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.009115 | | 2 7 | 2 1 | 11 | | -0.003582 | | 3 6 | 1 1 | 8 | | -0.009115 | | 3 6 | 2 1 | 9 | | -0.003582 | | 6 3 | 1 1 | 5 | | -0.007381 | | 7 2 | 1 1 | 3 | | -0.007381 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.697959 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.697959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.003580 Printed all double excitations greater than 0.199968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.9604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1964 % Double Excitation Contribution : 5.8036 % ||T1||/||T2|| : 4.0287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.675554 | | 3 6 | 1 1 | 8 | | 0.675554 | +-----------------------------------------------------------------------------+ | 5 3 1 2 | 1 2 1 1 | 1 4 | 76 | 0.052826 | | 1 3 5 2 | 3 1 1 1 | 19 3 | 69 | 0.124388 | | 1 3 5 2 | 5 1 1 1 | 21 3 | 71 | -0.124388 | | 3 3 7 2 | 1 1 1 1 | 24 3 | 74 | -0.052826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.194110 Printed all double excitations greater than 0.048181 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= 0.541823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.218843 5.955033 2 0.601461 16.366598 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= 0.601461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217695 5.923790 2 0.598308 16.280790 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= 0.598308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217757 5.925461 2 0.598478 16.285404 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= 0.598478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.217753 5.925371 2 0.598468 16.285155 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 -198.499348009130614 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.9254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0187 % Double Excitation Contribution : 99.9813 % ||T1||/||T2|| : 0.0137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.007060 | | 3 6 | 1 1 | 8 | | 0.007060 | | 6 3 | 1 1 | 5 | | 0.005470 | | 7 2 | 1 1 | 3 | | -0.005470 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703566 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.002736 Printed all double excitations greater than 0.199981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.2852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0438 % Double Excitation Contribution : 99.9562 % ||T1||/||T2|| : 0.0209 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | -0.011074 | | 3 6 | 1 1 | 8 | | -0.011074 | | 6 3 | 1 1 | 5 | | -0.008521 | | 7 2 | 1 1 | 3 | | -0.008521 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.695579 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | -0.695579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.004184 Printed all double excitations greater than 0.199956 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.217753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224652 6.113094 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224652 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224535 6.109916 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.224535 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.224537 6.109970 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 -198.873279170434586 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1100 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0191 % Double Excitation Contribution : 99.9809 % ||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 | 10 | | -0.007163 | | 3 6 | 1 1 | 8 | | 0.007163 | | 6 3 | 1 1 | 5 | | 0.005526 | | 7 2 | 1 1 | 3 | | -0.005526 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | 365 | -0.703567 | | 3 1 5 2 | 2 2 1 1 | 13 6 | 744 | 0.703567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9951 Printed all single excitations greater than 0.002766 Printed all double excitations greater than 0.199981 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2533 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.355707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2028025392 5.5185378121 2 0.4481515496 12.1948239994 3 1.3508983719 36.7598146253 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -198.895013913110660 @@ 8 2 -198.649664902718882 @@ 8 3 -197.746918080418453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5185 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0700 % Double Excitation Contribution (+/-): 0.0371 % / 99.8930 % ||T1||/||T2|| : 0.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.013430 | | 3 6 | 1 1 | 8 | | 0.013430 | | 6 3 | 1 1 | 5 | | -0.010629 | | 6 3 | 2 1 | 6 | | -0.005350 | | 7 2 | 1 1 | 3 | | -0.010629 | | 7 2 | 2 1 | 4 | | -0.005350 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703252 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.005290 Printed all double excitations greater than 0.199930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1070 % Double Excitation Contribution (+/-): 0.0635 % / 99.8295 % ||T1||/||T2|| : 0.0327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.016331 | | 2 7 | 2 1 | 11 | | 0.006877 | | 3 6 | 1 1 | 8 | | -0.016331 | | 3 6 | 2 1 | 9 | | -0.006877 | | 6 3 | 1 1 | 5 | | 0.013533 | | 7 2 | 1 1 | 3 | | -0.013533 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697756 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.006541 Printed all double excitations greater than 0.199893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1843 % Double Excitation Contribution (+/-): 0.3911 % / 1.4247 % ||T1||/||T2|| : 7.3535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.675859 | | 3 6 | 1 1 | 8 | | 0.675859 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.056033 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.056033 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.034811 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.035869 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.034811 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.035869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026950 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= 1.350898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202931 5.522036 2 0.448616 12.207465 3 1.350886 36.759473 Converged root to diff. 0.000013 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -197.746930644757271 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0700 % Double Excitation Contribution (+/-): 0.0371 % / 99.8930 % ||T1||/||T2|| : 0.0265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.013435 | | 3 6 | 1 1 | 8 | | 0.013435 | | 6 3 | 1 1 | 5 | | -0.010627 | | 6 3 | 2 1 | 6 | | -0.005350 | | 7 2 | 1 1 | 3 | | -0.010627 | | 7 2 | 2 1 | 4 | | -0.005350 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703252 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.005290 Printed all double excitations greater than 0.199930 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1072 % Double Excitation Contribution (+/-): 0.0635 % / 99.8293 % ||T1||/||T2|| : 0.0328 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.016350 | | 2 7 | 2 1 | 11 | | 0.006879 | | 3 6 | 1 1 | 8 | | -0.016350 | | 3 6 | 2 1 | 9 | | -0.006879 | | 6 3 | 1 1 | 5 | | 0.013545 | | 7 2 | 1 1 | 3 | | -0.013545 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.697739 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.697739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.006547 Printed all double excitations greater than 0.199893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.7595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1843 % Double Excitation Contribution (+/-): 0.3911 % / 1.4247 % ||T1||/||T2|| : 7.3535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.675859 | | 3 6 | 1 1 | 8 | | 0.675859 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 1 1 1 | 19 3 | (-) 69 | 0.056033 | | 1 3 5 2 | 5 1 1 1 | 21 3 | (-) 71 | 0.056033 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (+) 354 | -0.034811 | | 6 4 1 2 | 1 1 2 1 | 3 5 | (-) 354 | 0.035869 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (+) 734 | -0.034811 | | 7 1 1 2 | 1 2 2 1 | 3 6 | (-) 734 | 0.035869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.198176 Printed all double excitations greater than 0.026950 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= 0.448616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.222833 6.063592 2 0.512018 13.932727 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= 0.512018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221659 6.031652 2 0.508688 13.842112 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= 0.508688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221721 6.033346 2 0.508866 13.846948 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= 0.508866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.221718 6.033256 2 0.508856 13.846689 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 -198.588959977943773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0333 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0749 % Double Excitation Contribution (+/-): 0.0361 % / 99.8890 % ||T1||/||T2|| : 0.0274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.014091 | | 3 6 | 1 1 | 8 | | 0.014091 | | 6 3 | 1 1 | 5 | | -0.010923 | | 7 2 | 1 1 | 3 | | -0.010923 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703246 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.005472 Printed all double excitations greater than 0.199925 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8467 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1493 % Double Excitation Contribution (+/-): 0.0639 % / 99.7868 % ||T1||/||T2|| : 0.0387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.020187 | | 3 6 | 1 1 | 8 | | -0.020187 | | 6 3 | 1 1 | 5 | | 0.015811 | | 7 2 | 1 1 | 3 | | -0.015811 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.695143 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | -0.695143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.007729 Printed all double excitations greater than 0.199851 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.221718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226813 6.171891 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.226813 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.226727 6.169557 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 -198.871089413298989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.1696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0761 % Double Excitation Contribution (+/-): 0.0359 % / 99.8880 % ||T1||/||T2|| : 0.0276 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 7 | 1 1 | 10 | | 0.014239 | | 3 6 | 1 1 | 8 | | 0.014239 | | 6 3 | 1 1 | 5 | | -0.011009 | | 7 2 | 1 1 | 3 | | -0.011009 | +-----------------------------------------------------------------------------+ | 1 4 6 2 | 1 1 1 1 | 14 5 | (-) 365 | 0.703245 | | 3 1 5 2 | 2 2 1 1 | 13 6 | (-) 744 | 0.703245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9949 Printed all single excitations greater than 0.005517 Printed all double excitations greater than 0.199924 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -198.6556329158 Total MP2 energy: -199.0739931325 Total CC2 energy: -199.0824926355 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9471080 | 25.77212 | 207866.172 | 86.13 | | ^1Ag | 2 | 1.3084538 | 35.60484 | 287172.405 | 32.89 | | ^1Ag | 3 | 1.3486018 | 36.69732 | 295983.881 | 0.67 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8652753 | 23.54534 | 189905.975 | 98.73 | | ^3Ag | 2 | 1.3478901 | 36.67796 | 295827.680 | 99.12 | | ^3Ag | 3 | 1.4155784 | 38.51985 | 310683.547 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1122021 | 3.05318 | 24625.525 | 94.36 | | ^1B3u | 2 | 1.4106421 | 38.38553 | 309600.159 | 35.60 | | ^1B3u | 3 | 1.4585998 | 39.69052 | 320125.642 | 75.78 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0700114 | 1.90511 | 15365.724 | 98.61 | | ^3B3u | 2 | 1.3875661 | 37.75760 | 304535.563 | 73.88 | | ^3B3u | 3 | 1.4307522 | 38.93275 | 314013.809 | 89.83 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1122021 | 3.05318 | 24625.525 | 94.36 | | ^1B2u | 2 | 1.4106421 | 38.38553 | 309600.159 | 35.60 | | ^1B2u | 3 | 1.4585998 | 39.69052 | 320125.642 | 75.78 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0700114 | 1.90511 | 15365.724 | 98.61 | | ^3B2u | 2 | 1.3875661 | 37.75760 | 304535.563 | 73.88 | | ^3B2u | 3 | 1.4307522 | 38.93275 | 314013.809 | 89.83 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.3486017 | 36.69732 | 295983.866 | 0.34 | | ^1B1g | 2 | 1.4519727 | 39.51019 | 318671.169 | 92.99 | | ^1B1g | 3 | 1.4566320 | 39.63697 | 319693.777 | 89.13 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.3485792 | 36.69671 | 295978.928 | 1.42 | | ^3B1g | 2 | 1.4155796 | 38.51988 | 310683.798 | 98.14 | | ^3B1g | 3 | 1.4503147 | 39.46507 | 318307.276 | 96.13 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5239491 | 14.25738 | 114993.543 | 97.09 | | ^1B1u | 2 | 1.0868178 | 29.57382 | 238528.935 | 86.89 | | ^1B1u | 3 | 1.3793747 | 37.53469 | 302737.750 | 91.60 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1428435 | 3.88697 | 31350.527 | 99.62 | | ^3B1u | 2 | 1.0092077 | 27.46194 | 221495.478 | 98.66 | | ^3B1u | 3 | 1.2844785 | 34.95244 | 281910.435 | 98.58 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1911775 | 5.20220 | 41958.613 | 92.93 | | ^1B2g | 2 | 1.3385556 | 36.42395 | 293778.992 | 19.66 | | ^1B2g | 3 | 1.5277976 | 41.57349 | 335312.806 | 88.67 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1599046 | 4.35123 | 35095.004 | 98.40 | | ^3B2g | 2 | 1.3144006 | 35.76666 | 288477.594 | 48.34 | | ^3B2g | 3 | 1.4942671 | 40.66108 | 327953.723 | 98.47 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1911775 | 5.20220 | 41958.613 | 92.93 | | ^1B3g | 2 | 1.3385556 | 36.42395 | 293778.992 | 19.66 | | ^1B3g | 3 | 1.5277976 | 41.57349 | 335312.806 | 88.67 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1599046 | 4.35123 | 35095.004 | 98.40 | | ^3B3g | 2 | 1.3144006 | 35.76666 | 288477.594 | 48.34 | | ^3B3g | 3 | 1.4942671 | 40.66108 | 327953.723 | 98.47 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.3730206 | 37.36179 | 301343.177 | 92.38 | | ^1Au | 2 | 1.3793758 | 37.53472 | 302737.990 | 91.60 | | ^1Au | 3 | 1.4395050 | 39.17092 | 315934.829 | 2.14 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.3393728 | 36.44619 | 293958.359 | 97.79 | | ^3Au | 2 | 1.3733618 | 37.37108 | 301418.078 | 96.86 | | ^3Au | 3 | 1.4387579 | 39.15059 | 315770.857 | 3.94 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.1353846574 2 ^1Ag -197.7740388715 3 ^1Ag -197.7338908313 1 ^3Ag -198.2172173397 2 ^3Ag -197.7346025367 3 ^3Ag -197.6669142267 1 ^1B3u -198.9702904872 2 ^1B3u -197.6718505031 3 ^1B3u -197.6238928748 1 ^3B3u -199.0124812457 2 ^3B3u -197.6949265020 3 ^3B3u -197.6517404334 1 ^1B2u -198.9702904872 2 ^1B2u -197.6718505031 3 ^1B2u -197.6238928748 1 ^3B2u -199.0124812457 2 ^3B2u -197.6949265020 3 ^3B2u -197.6517404334 1 ^1B1g -197.7338908979 2 ^1B1g -197.6305199425 3 ^1B1g -197.6258605969 1 ^3B1g -197.7339133998 2 ^3B1g -197.6669130823 3 ^3B1g -197.6321779574 1 ^1B1u -198.5585434961 2 ^1B1u -197.9956748318 3 ^1B1u -197.7031179423 1 ^3B1u -198.9396491207 2 ^3B1u -198.0732849728 3 ^3B1u -197.7980141705 1 ^1B2g -198.8913151265 2 ^1B2g -197.7439370449 3 ^1B2g -197.5546950619 1 ^3B2g -198.9225880296 2 ^3B2g -197.7680919905 3 ^3B2g -197.5882255125 1 ^1B3g -198.8913151265 2 ^1B3g -197.7439370449 3 ^1B3g -197.5546950619 1 ^3B3g -198.9225880296 2 ^3B3g -197.7680919905 3 ^3B3g -197.5882255125 1 ^1Au -197.7094720821 2 ^1Au -197.7031168468 3 ^1Au -197.6429876252 1 ^3Au -197.7431197876 2 ^3Au -197.7091308076 3 ^3Au -197.6437347349 Total SCF energy: -198.6556329158 Total RSTAR energy: -199.0824926355 Total CCSD energy: -199.0842843140 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.3029684 | 8.24419 | 66493.883 | 0.04 | | ^1Ag | 2 | 0.3069169 | 8.35163 | 67360.479 | 0.11 | | ^1Ag | 3 | 0.7206502 | 19.60989 | 158164.443 | 22.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8568870 | 23.31708 | 188064.956 | 97.95 | | ^3Ag | 2 | 1.3416767 | 36.50888 | 294463.992 | 98.70 | | ^3Ag | 3 | 1.4198083 | 38.63495 | 311611.892 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.1024983 | 2.78912 | 22495.769 | 88.74 | | ^1B3u | 2 | 0.7255181 | 19.74235 | 159232.815 | 10.55 | | ^1B3u | 3 | 1.1828041 | 32.18574 | 259595.496 | 0.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0666499 | 1.81364 | 14627.956 | 97.76 | | ^3B3u | 2 | 0.6563131 | 17.85919 | 144044.077 | 22.51 | | ^3B3u | 3 | 1.1370214 | 30.93993 | 249547.343 | 2.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.1024983 | 2.78912 | 22495.769 | 88.74 | | ^1B2u | 2 | 0.7255181 | 19.74235 | 159232.815 | 10.55 | | ^1B2u | 3 | 1.1828041 | 32.18574 | 259595.496 | 0.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0666499 | 1.81364 | 14627.956 | 97.76 | | ^3B2u | 2 | 0.6563131 | 17.85919 | 144044.077 | 22.51 | | ^3B2u | 3 | 1.1370214 | 30.93993 | 249547.343 | 2.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3029675 | 8.24416 | 66493.675 | 0.02 | | ^1B1g | 2 | 0.8092385 | 22.02050 | 177607.317 | 0.10 | | ^1B1g | 3 | 1.4729293 | 40.08044 | 323270.608 | 95.31 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2967443 | 8.07482 | 65127.848 | 0.09 | | ^3B1g | 2 | 0.7247755 | 19.72214 | 159069.836 | 0.36 | | ^3B1g | 3 | 1.4198083 | 38.63495 | 311611.892 | 98.60 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5255131 | 14.29994 | 115336.789 | 93.58 | | ^1B1u | 2 | 0.7909593 | 21.52310 | 173595.490 | 0.11 | | ^1B1u | 3 | 0.8287914 | 22.55256 | 181898.680 | 6.47 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1336862 | 3.63779 | 29340.723 | 99.60 | | ^3B1u | 2 | 0.3209498 | 8.73349 | 70440.328 | 0.27 | | ^3B1u | 3 | 0.9930013 | 27.02094 | 217938.581 | 96.76 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1631854 | 4.44050 | 35815.064 | 81.58 | | ^1B2g | 2 | 0.6636521 | 18.05889 | 145654.795 | 18.46 | | ^1B2g | 3 | 1.1682258 | 31.78904 | 256395.924 | 0.91 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1471845 | 4.00510 | 32303.273 | 96.34 | | ^3B2g | 2 | 0.5807300 | 15.80247 | 127455.505 | 36.57 | | ^3B2g | 3 | 1.1886554 | 32.34496 | 260879.703 | 3.42 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1631854 | 4.44050 | 35815.064 | 81.58 | | ^1B3g | 2 | 0.6636521 | 18.05889 | 145654.795 | 18.46 | | ^1B3g | 3 | 1.1682258 | 31.78904 | 256395.924 | 0.91 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1471845 | 4.00510 | 32303.273 | 96.34 | | ^3B3g | 2 | 0.5807300 | 15.80247 | 127455.505 | 36.57 | | ^3B3g | 3 | 1.1886554 | 32.34496 | 260879.703 | 3.42 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3174512 | 8.63829 | 69672.489 | 0.02 | | ^1Au | 2 | 0.7909593 | 21.52310 | 173595.490 | 0.11 | | ^1Au | 3 | 1.3992562 | 38.07570 | 307101.228 | 95.90 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.3194805 | 8.69351 | 70117.864 | 0.09 | | ^3Au | 2 | 0.7022179 | 19.10832 | 154119.014 | 0.36 | | ^3Au | 3 | 1.3557073 | 36.89067 | 297543.351 | 98.74 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.7813158877 2 ^1Ag -198.7773673866 3 ^1Ag -198.3636340782 1 ^3Ag -198.2273973186 2 ^3Ag -197.7426076339 3 ^3Ag -197.6644760530 1 ^1B3u -198.9817860468 2 ^1B3u -198.3587662189 3 ^1B3u -197.9014801914 1 ^3B3u -199.0176344411 2 ^3B3u -198.4279712018 3 ^3B3u -197.9472629492 1 ^1B2u -198.9817860468 2 ^1B2u -198.3587662189 3 ^1B2u -197.9014801914 1 ^3B2u -199.0176344411 2 ^3B2u -198.4279712018 3 ^3B2u -197.9472629492 1 ^1B1g -198.7813168352 2 ^1B1g -198.2750458288 3 ^1B1g -197.6113550325 1 ^3B1g -198.7875399997 2 ^3B1g -198.3595088048 3 ^3B1g -197.6644760528 1 ^1B1u -198.5587712327 2 ^1B1u -198.2933250581 3 ^1B1u -198.2554929382 1 ^3B1u -198.9505981436 2 ^3B1u -198.7633345611 3 ^3B1u -198.0912830634 1 ^1B2g -198.9210988734 2 ^1B2g -198.4206322324 3 ^1B2g -197.9160585168 1 ^3B2g -198.9370997691 2 ^3B2g -198.5035542986 3 ^3B2g -197.8956289156 1 ^1B3g -198.9210988734 2 ^1B3g -198.4206322324 3 ^1B3g -197.9160585168 1 ^3B3g -198.9370997691 2 ^3B3g -198.5035542986 3 ^3B3g -197.8956289156 1 ^1Au -198.7668330911 2 ^1Au -198.2933250581 3 ^1Au -197.6850281479 1 ^3Au -198.7648038158 2 ^3Au -198.3820664128 3 ^3Au -197.7285770435 Total SCF energy: -198.6556329158 Total RSTAR energy: -199.0842843140 Total CC3 energy: -199.0978164523 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2069919 | 5.63254 | 45429.469 | 0.04 | | ^1Ag | 2 | 0.2129568 | 5.79485 | 46738.607 | 0.09 | | ^1Ag | 3 | 0.6194816 | 16.85695 | 135960.486 | 11.49 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8567118 | 23.31231 | 188026.510 | 97.42 | | ^3Ag | 2 | 1.3318004 | 36.24013 | 292296.392 | 92.63 | | ^3Ag | 3 | 1.3597703 | 37.00123 | 298435.086 | 47.32 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.0983069 | 2.67507 | 21575.876 | 85.01 | | ^1B3u | 2 | 0.6238882 | 16.97686 | 136927.630 | 12.93 | | ^1B3u | 3 | 1.0656248 | 28.99713 | 233877.612 | 0.65 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.0665369 | 1.81056 | 14603.156 | 97.03 | | ^3B3u | 2 | 0.5508770 | 14.99012 | 120903.516 | 26.02 | | ^3B3u | 3 | 1.0148677 | 27.61595 | 222737.712 | 1.79 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.0983069 | 2.67507 | 21575.876 | 85.01 | | ^1B2u | 2 | 0.6238882 | 16.97686 | 136927.630 | 12.93 | | ^1B2u | 3 | 1.0656248 | 28.99713 | 233877.612 | 0.65 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.0665369 | 1.81056 | 14603.156 | 97.03 | | ^3B2u | 2 | 0.5508770 | 14.99012 | 120903.516 | 26.02 | | ^3B2u | 3 | 1.0148677 | 27.61595 | 222737.712 | 1.79 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.2069926 | 5.63255 | 45429.615 | 0.02 | | ^1B1g | 2 | 0.6199864 | 16.87069 | 136071.274 | 0.04 | | ^1B1g | 3 | 1.4655634 | 39.88001 | 321653.993 | 91.88 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.1978465 | 5.38368 | 43422.281 | 0.07 | | ^3B1g | 2 | 0.5372617 | 14.61963 | 117915.305 | 0.15 | | ^3B1g | 3 | 1.4114732 | 38.40814 | 309782.551 | 97.48 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5012040 | 13.63845 | 110001.554 | 90.40 | | ^1B1u | 2 | 0.5984695 | 16.28518 | 131348.865 | 0.04 | | ^1B1u | 3 | 0.6637273 | 18.06094 | 145671.310 | 6.94 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1403996 | 3.82047 | 30814.153 | 99.55 | | ^3B1u | 2 | 0.2284676 | 6.21692 | 50142.831 | 0.74 | | ^3B1u | 3 | 0.9847633 | 26.79677 | 216130.555 | 94.39 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1497230 | 4.07417 | 32860.402 | 73.67 | | ^1B2g | 2 | 0.5705749 | 15.52613 | 125226.719 | 24.34 | | ^1B2g | 3 | 1.0562022 | 28.74072 | 231809.581 | 0.68 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1401708 | 3.81424 | 30763.938 | 94.15 | | ^3B2g | 2 | 0.4809323 | 13.08683 | 105552.445 | 45.79 | | ^3B2g | 3 | 1.0729734 | 29.19709 | 235490.430 | 2.30 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1497230 | 4.07417 | 32860.402 | 73.67 | | ^1B3g | 2 | 0.5705749 | 15.52613 | 125226.719 | 24.34 | | ^1B3g | 3 | 1.0562022 | 28.74072 | 231809.581 | 0.68 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1401708 | 3.81424 | 30763.938 | 94.15 | | ^3B3g | 2 | 0.4809323 | 13.08683 | 105552.445 | 45.79 | | ^3B3g | 3 | 1.0729734 | 29.19709 | 235490.430 | 2.30 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2245373 | 6.10997 | 49280.237 | 0.02 | | ^1Au | 2 | 0.5984684 | 16.28515 | 131348.640 | 0.04 | | ^1Au | 3 | 1.3950179 | 37.96037 | 306171.037 | 94.20 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2267270 | 6.16956 | 49760.833 | 0.08 | | ^3Au | 2 | 0.5088565 | 13.84669 | 111681.086 | 0.15 | | ^3Au | 3 | 1.3508858 | 36.75947 | 296485.162 | 98.18 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -198.8908245584 2 ^1Ag -198.8848596896 3 ^1Ag -198.4783348897 1 ^3Ag -198.2411046289 2 ^3Ag -197.7660160828 3 ^3Ag -197.7380461349 1 ^1B3u -198.9995095276 2 ^1B3u -198.4739282570 3 ^1B3u -198.0321916358 1 ^3B3u -199.0312795770 2 ^3B3u -198.5469394930 3 ^3B3u -198.0829487553 1 ^1B2u -198.9995095276 2 ^1B2u -198.4739282570 3 ^1B2u -198.0321916358 1 ^3B2u -199.0312795770 2 ^3B2u -198.5469394930 3 ^3B2u -198.0829487553 1 ^1B1g -198.8908238958 2 ^1B1g -198.4778301022 3 ^1B1g -197.6322530091 1 ^3B1g -198.8999699799 2 ^3B1g -198.5605547853 3 ^3B1g -197.6863432793 1 ^1B1u -198.5966124892 2 ^1B1u -198.4993469815 3 ^1B1u -198.4340891214 1 ^3B1u -198.9574168392 2 ^3B1u -198.8693489013 3 ^3B1u -198.1130531764 1 ^1B2g -198.9480934421 2 ^1B2g -198.5272415349 3 ^1B2g -198.0416142771 1 ^3B2g -198.9576456335 2 ^3B2g -198.6168841209 3 ^3B2g -198.0248430952 1 ^1B3g -198.9480934421 2 ^1B3g -198.5272415349 3 ^1B3g -198.0416142771 1 ^3B3g -198.9576456335 2 ^3B3g -198.6168841209 3 ^3B3g -198.0248430952 1 ^1Au -198.8732791704 2 ^1Au -198.4993480091 3 ^1Au -197.7027985484 1 ^3Au -198.8710894133 2 ^3Au -198.5889599779 3 ^3Au -197.7469306448 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1492.959 290.556 Date and time (Linux) : Wed Oct 9 10:08:18 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 24 minutes 53 seconds Total wall time used in DALTON: 4 minutes 51 seconds Date and time (Linux) : Wed Oct 9 10:08:18 2019 Host name : nazare070.cluster