************************************************************************ *************** 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 08:25:48 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.55000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.5500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.5500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.582095 0.000000 Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.582095 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.372362 0.000000 1.000000 0.000000 IC 2.372362 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 213027.75 MHz ( 7.105841 cm-1) @ Nuclear repulsion energy : 44.545454545455 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -16.162949 -1.434231 -0.237312 Huckel EHT eigenvalues for symmetry : 2 -0.774200 Huckel EHT eigenvalues for symmetry : 3 -0.774200 Huckel EHT eigenvalues for symmetry : 5 -15.653242 -0.756197 -0.033669 Huckel EHT eigenvalues for symmetry : 6 -0.243200 Huckel EHT eigenvalues for symmetry : 7 -0.243200 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:25:48 2019 Host name : nazare077.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 2 1 1 0 2 0 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -102.442392882 5.84D+00 -1.02D+02 2 1 1 0 2 0 1 0 Virial theorem: -V/T = 1.915864 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.569526826 1.70D+00 -3.13D+00 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.867712 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -105.658771364 2.69D-01 -8.92D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.888207 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.663221907 4.42D-02 -4.45D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890008 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -105.663429759 7.91D-03 -2.08D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890294 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -105.663435155 6.56D-04 -5.40D-06 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890260 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -105.663435191 7.69D-05 -3.59D-08 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890261 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -105.663435191 4.31D-06 -4.52D-10 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.890261 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -105.663435191 3.04D-07 -1.62D-12 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -105.663435191189 3.04D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.95771228 -1.57390552 -0.63064722 0.71012736 0.87301259 1.68395411 3.01289776 3.86437504 2 B3u -1.02152811 0.64241158 2.65985083 3 B2u -1.02152811 0.64241158 2.65985083 4 B1g 1.68395411 5 B1u -15.65035820 -0.57282510 0.61626123 1.66208303 2.61562831 2.76058608 4.81717581 11.14337879 6 B2g 0.49402728 1.34905506 4.25652560 7 B3g 0.49402728 1.34905506 4.25652560 8 Au 2.76058608 E(LUMO) : 0.49402728 au (symmetry 7) - E(HOMO) : -0.57282510 au (symmetry 5) ------------------------------------------ gap : 1.06685238 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.027 0.006 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -105.663435191189 @ Nuclear repulsion: 44.545454545455 @ Electronic energy: -150.208889736644 @ Final gradient norm: 0.000000303741 Date and time (Linux) : Wed Oct 9 08:25:48 2019 Host name : nazare077.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.6840 -0.1878 0.1584 0.0420 -0.2318 0.0000 0.7972 2 N :s -0.0272 0.4721 0.4162 0.1718 -1.1109 0.0000 1.7756 3 N :s 0.0194 -0.1513 0.1104 0.2701 1.6803 -0.0000 -1.4981 4 N :pz -0.0343 -0.5195 0.8863 -0.5334 -0.1837 0.0000 0.6173 5 N :pz 0.0118 0.2242 -0.1880 1.8673 -0.3853 -0.0000 0.8829 6 N :dxx -0.0025 0.0038 -0.0015 -0.0031 -0.1204 -0.2786 0.3524 7 N :dyy -0.0025 0.0038 -0.0015 -0.0031 -0.1204 0.2786 0.3524 8 N :dzz 0.0107 0.0593 -0.0813 -0.0603 -0.2800 0.0000 -0.6288 Orbital 8 1 N :s 0.9743 2 N :s 4.3363 3 N :s -1.7932 4 N :pz 1.0493 5 N :pz -0.2185 6 N :dxx -0.4146 7 N :dyy -0.4146 8 N :dzz -1.1302 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.7317 0.6396 0.6732 2 N :px -0.2529 -0.9071 -0.4522 3 N :dxz -0.0507 -0.0475 0.8250 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.7317 0.6396 0.6732 2 N :py -0.2529 -0.9071 -0.4522 3 N :dyz -0.0507 -0.0475 0.8250 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.5573 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7263 -0.0131 -0.0358 0.4492 0.0590 0.0000 0.0814 2 N :s 0.0391 0.5214 0.2333 1.7654 -0.1463 -0.0000 -1.3261 3 N :s 0.0190 -0.3675 23.7087 -32.6873 13.4314 0.0000 -22.4398 4 N :pz -0.0178 0.3985 0.1366 1.0958 0.2634 0.0000 0.5178 5 N :pz -0.0014 0.1294 -6.8827 7.3265 -3.6153 -0.0000 5.1719 6 N :dxx -0.0027 0.0067 -0.0467 0.1624 -0.3934 -0.5661 0.9384 7 N :dyy -0.0027 0.0067 -0.0467 0.1624 -0.3934 0.5661 0.9384 8 N :dzz -0.0002 0.0031 0.0107 0.1048 0.3594 0.0000 0.6539 Orbital 8 1 N :s 3.5902 2 N :s 11.8141 3 N :s -5.9146 4 N :pz -4.6532 5 N :pz 1.8901 6 N :dxx -0.5381 7 N :dyy -0.5381 8 N :dzz 0.2932 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.4140 -0.9047 -2.8390 2 N :px 1.5679 2.0240 0.4528 3 N :dxz -0.0194 -0.4000 1.5414 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.4140 -0.9047 -2.8390 2 N :py 1.5679 2.0240 0.4528 3 N :dyz -0.0194 -0.4000 1.5414 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 1.1323 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 08:25:48 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -105.8717130653927683 Iter. 1: Coupled cluster CC2 energy : -105.8716889258509326 Iter. 2: Coupled cluster CC2 energy : -105.8723404534977419 Iter. 3: Coupled cluster CC2 energy : -105.8723788690942627 Iter. 4: Coupled cluster CC2 energy : -105.8723742393024168 Iter. 5: Coupled cluster CC2 energy : -105.8723744642334310 Iter. 6: Coupled cluster CC2 energy : -105.8723745605745989 Iter. 7: Coupled cluster CC2 energy : -105.8723745594690655 CC2 energy converged to within 0.10D-07 is -105.872374559469 Final 2-norm of the CC vector function: 6.89875013D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.6634351912 Total MP2 energy: -105.8717130654 Total CC2 energy: -105.8723745595 +--------------------------------------------+ ! 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: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8564735092 23.3058297245 2 0.9581036380 26.0713262068 3 1.0731117222 29.2008553736 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.015901050270273 @@ 1 2 -104.914270921459305 @@ 1 3 -104.799262837246715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6437 % Double Excitation Contribution : 2.3563 % ||T1||/||T2|| : 6.4374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.969726 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.048186 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.053283 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.039725 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.036708 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.039725 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.036708 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.035697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.197630 Printed all double excitations greater than 0.030700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0572 % Double Excitation Contribution : 2.9428 % ||T1||/||T2|| : 5.7429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.956655 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.052689 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.048866 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.045837 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.045833 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.039352 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.045833 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.039352 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.045747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9653 Printed all single excitations greater than 0.197035 Printed all double excitations greater than 0.034309 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3392 % Double Excitation Contribution : 2.6608 % ||T1||/||T2|| : 6.0484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.973388 | +-----------------------------------------------------------------------------+ | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.038779 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.038779 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.039900 | | 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.036668 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.039900 | | 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.036668 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.041800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.197321 Printed all double excitations greater than 0.032624 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 12 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7441811160 20.2501982685 2 0.9278818624 25.2489498594 3 1.0012191731 27.2445595969 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.128193443496670 @@ 1 2 -104.944492697060838 @@ 1 3 -104.871155386393994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6472 % Double Excitation Contribution (+/-): 0.1060 % / 0.2468 % ||T1||/||T2|| : 16.8062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.471460 | | 5 5 | 1 2 | 26 | | 0.859470 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.015052 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.012639 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.014373 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199647 Printed all double excitations greater than 0.011879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8347 % Double Excitation Contribution (+/-): 0.3519 % / 0.8134 % ||T1||/||T2|| : 9.2095 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.863870 | | 5 5 | 1 2 | 26 | | 0.480047 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.034787 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.023691 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.023691 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.022659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021590 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.2446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1741 % Double Excitation Contribution (+/-): 0.2591 % / 0.5668 % ||T1||/||T2|| : 10.9579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.965326 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.020923 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.019264 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.019264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.199172 Printed all double excitations greater than 0.018176 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7081408209 19.2694919524 2 0.8427318127 22.9318991406 3 1.3198017766 35.9136332240 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.164233738565912 @@ 2 2 -105.029642746796540 @@ 2 3 -104.552572782869305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7183 % Double Excitation Contribution : 2.2817 % ||T1||/||T2|| : 6.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.981740 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.031015 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.054909 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.038681 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.041733 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.037764 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.045790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5558 % Double Excitation Contribution : 2.4442 % ||T1||/||T2|| : 6.3176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.982534 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.035121 | | 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.032332 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.057679 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042812 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.039123 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.035841 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.039572 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.036054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2583 % Double Excitation Contribution : 2.7417 % ||T1||/||T2|| : 5.9559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.975858 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.050035 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | 0.042810 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.069846 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.061038 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.034128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033116 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6055860622 16.4788350108 2 0.8172073381 22.2373428566 3 1.3039276513 35.4816763024 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.266788497264841 @@ 2 2 -105.055167221355703 @@ 2 3 -104.568446908136920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4992 % Double Excitation Contribution (+/-): 0.1232 % / 0.3775 % ||T1||/||T2|| : 14.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.978590 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.016819 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.018503 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.017476 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.018707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2808 % Double Excitation Contribution (+/-): 0.1954 % / 0.5239 % ||T1||/||T2|| : 11.7490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.986041 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.017037 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021098 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.020284 | | 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.017828 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.020119 | | 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.018002 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2074 % Double Excitation Contribution (+/-): 0.1900 % / 0.6026 % ||T1||/||T2|| : 11.1878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.954123 | | 6 5 | 2 2 | 17 | | 0.248116 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024048 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (+) 204 | 0.018978 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | -0.020610 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.027231 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.029802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017806 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7081408209 19.2694919523 2 0.8427318127 22.9318991412 3 1.3198017765 35.9136332206 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.164233738569365 @@ 3 2 -105.029642746774087 @@ 3 3 -104.552572782995441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.2695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7183 % Double Excitation Contribution : 2.2817 % ||T1||/||T2|| : 6.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.981740 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.031015 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.041733 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.037764 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.054909 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.038681 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.045790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030211 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.9319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5558 % Double Excitation Contribution : 2.4442 % ||T1||/||T2|| : 6.3176 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.982534 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.035121 | | 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.032332 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.057679 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.042812 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.039572 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.036054 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.039123 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.035841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031268 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.9136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2583 % Double Excitation Contribution : 2.7417 % ||T1||/||T2|| : 5.9559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.975858 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.050035 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.069846 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.061038 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | 0.042810 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.034128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.197239 Printed all double excitations greater than 0.033116 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6055860623 16.4788350140 2 0.8172073381 22.2373428565 3 1.3039276512 35.4816762997 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.266788497148781 @@ 3 2 -105.055167221359838 @@ 3 3 -104.568446908236538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4992 % Double Excitation Contribution (+/-): 0.1232 % / 0.3775 % ||T1||/||T2|| : 14.0961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.978590 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.018503 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.017476 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.016819 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.018707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014153 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.2373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2808 % Double Excitation Contribution (+/-): 0.1954 % / 0.5239 % ||T1||/||T2|| : 11.7490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.986041 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.017037 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.021098 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.020119 | | 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.018002 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.020284 | | 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.017828 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199279 Printed all double excitations greater than 0.016961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.4817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2074 % Double Excitation Contribution (+/-): 0.1900 % / 0.6026 % ||T1||/||T2|| : 11.1878 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.954123 | | 7 5 | 2 2 | 17 | | 0.248116 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024048 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.027231 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.029802 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | -0.020610 | | 2 1 3 2 | 2 5 1 1 | 7 11 | (+) 655 | -0.018978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017806 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.295 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.2087876448 32.8927850311 2 1.2159450619 33.0875482573 3 1.7512026732 47.6526487706 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.663586914661408 @@ 4 2 -104.656429497577832 @@ 4 3 -104.121171886246756 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.8928 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9247 % Double Excitation Contribution : 2.0753 % ||T1||/||T2|| : 6.8692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.699704 | | 3 2 | 1 1 | 4 | | 0.699704 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.035950 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.033109 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.029104 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.030777 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.030777 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.033109 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.035950 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.029104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197914 Printed all double excitations greater than 0.028812 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.0875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0032 % Double Excitation Contribution : 1.9968 % ||T1||/||T2|| : 7.0057 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.700007 | | 3 2 | 1 1 | 4 | | 0.700007 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.031149 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.031149 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.029248 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.030917 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.030917 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | -0.031149 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | -0.031149 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.029248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197993 Printed all double excitations greater than 0.028262 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.6526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7374 % Double Excitation Contribution : 2.2626 % ||T1||/||T2|| : 6.5724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.984619 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.064001 | | 6 1 3 5 | 1 4 1 2 | 7 33 | 1362 | 0.036500 | | 6 1 3 5 | 2 4 1 2 | 8 33 | 1363 | -0.033813 | | 6 1 3 5 | 2 5 1 2 | 8 34 | 1374 | -0.039074 | | 4 1 5 5 | 1 4 1 2 | 10 33 | 1365 | 0.036500 | | 4 1 5 5 | 1 4 2 2 | 11 33 | 1366 | -0.033813 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197724 Printed all double excitations greater than 0.030084 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1905976079 32.3978089468 2 1.2177272392 33.1360437690 3 1.7370368375 47.2671767715 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.681776951614225 @@ 4 2 -104.654647320262896 @@ 4 3 -104.135337721989757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.3978 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3988 % Double Excitation Contribution (+/-): 0.1571 % / 0.4441 % ||T1||/||T2|| : 12.8583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.704857 | | 3 2 | 1 1 | 4 | | 0.704857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 4 3 | (-) 40 | 0.003907 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.004125 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.004442 | | 3 2 1 1 | 1 2 2 2 | 3 4 | (-) 57 | -0.003907 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | -0.004125 | | 3 2 1 1 | 2 1 2 3 | 4 5 | (+) 76 | -0.003685 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (+) 93 | 0.003685 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | 0.004442 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.008951 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.006344 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.010678 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.006091 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.006836 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.009918 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.004073 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.007038 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.008192 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.004031 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | 0.006344 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | 0.010678 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | 0.006091 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | 0.008951 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004344 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | 0.006101 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | -0.004344 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (+) 170 | 0.008679 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.006101 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | -0.003173 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | 0.009384 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | -0.009435 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | 0.006836 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | 0.009918 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | 0.008192 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | -0.004073 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | -0.007038 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | -0.004031 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.003173 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.009384 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.009435 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (+) 424 | -0.004197 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.006516 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004563 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.006146 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.005271 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.014463 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.003329 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.013043 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.010765 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.014497 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006394 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.008749 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.013364 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.015354 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.003673 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.008134 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.005036 | | 8 1 5 1 | 1 2 1 3 | 8 12 | (+) 431 | 0.003393 | | 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.004900 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | -0.004563 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | -0.006146 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | -0.005271 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | -0.013364 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | 0.015354 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | 0.008134 | | 2 3 3 3 | 2 2 1 1 | 7 19 | (+) 493 | 0.003393 | | 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | -0.004900 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | 0.005036 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (+) 486 | -0.004197 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | 0.006516 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | -0.013043 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | -0.014463 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | 0.003329 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | 0.010765 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.014497 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | 0.006394 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | -0.008749 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | -0.003673 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | 0.007915 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | -0.004430 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.007915 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.004430 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.003744 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | 0.003744 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.003830 | | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.003400 | | 8 5 1 1 | 1 3 2 3 | 2 15 | (-) 1159 | 0.003285 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.004911 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.004282 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.004165 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.004228 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.003830 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | -0.004228 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | 0.004911 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.004282 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | 0.004165 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.003400 | | 6 7 3 3 | 2 3 1 1 | 8 24 | (-) 1264 | 0.003285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9995 Printed all single excitations greater than 0.199398 Printed all double excitations greater than 0.003101 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 33.1360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3415 % Double Excitation Contribution (+/-): 0.1603 % / 0.4982 % ||T1||/||T2|| : 12.2827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.704770 | | 3 2 | 1 1 | 4 | | 0.704770 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.017131 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.017131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199340 Printed all double excitations greater than 0.016229 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4675 % Double Excitation Contribution (+/-): 0.1376 % / 0.3949 % ||T1||/||T2|| : 13.6671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | 0.992949 | +-----------------------------------------------------------------------------+ | 6 1 3 5 | 1 4 1 2 | 7 33 | (-) 1362 | -0.017980 | | 6 1 3 5 | 2 4 1 2 | 8 33 | (-) 1363 | 0.016734 | | 6 1 3 5 | 2 5 1 2 | 8 34 | (-) 1374 | 0.019429 | | 4 1 5 5 | 1 4 1 2 | 10 33 | (-) 1365 | -0.017980 | | 4 1 5 5 | 1 4 2 2 | 11 33 | (-) 1366 | 0.016734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014595 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8411636654 22.8892276821 2 0.9312744315 25.3412663610 3 1.0217241377 27.8025280684 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.031210894089568 @@ 5 2 -104.941100127948587 @@ 5 3 -104.850650421738194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2967 % Double Excitation Contribution : 2.7033 % ||T1||/||T2|| : 5.9993 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.418491 | | 5 1 | 1 3 | 13 | | 0.885668 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.070291 | | 5 1 1 1 | 2 2 3 3 | 14 12 | 388 | 0.033232 | | 5 1 1 1 | 4 2 3 3 | 16 12 | 390 | 0.033232 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.078185 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.034636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.197278 Printed all double excitations greater than 0.032883 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.3413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8666 % Double Excitation Contribution : 3.1334 % ||T1||/||T2|| : 5.5600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.895165 | | 5 1 | 1 3 | 13 | | 0.402622 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.047718 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.038831 | | 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.040323 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.047718 | | 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.040323 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.066079 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.044834 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.038831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.196842 Printed all double excitations greater than 0.035403 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4333 % Double Excitation Contribution : 2.5667 % ||T1||/||T2|| : 6.1612 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.905059 | | 6 2 | 1 1 | 19 | | 0.271801 | | 7 3 | 1 1 | 22 | | 0.271801 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 26 17 | 570 | 0.032624 | | 7 3 3 3 | 2 1 1 1 | 23 18 | 601 | -0.036798 | | 5 5 1 5 | 5 1 3 1 | 17 20 | 663 | 0.032624 | | 5 5 1 5 | 2 2 3 1 | 14 21 | 694 | -0.036798 | | 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.065336 | | 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.040544 | | 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.040544 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197417 Printed all double excitations greater than 0.032042 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7567833631 20.5931228558 2 0.9183657819 24.9900041356 3 0.9790747015 26.6419778725 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.115591196413703 @@ 5 2 -104.954008777605367 @@ 5 3 -104.893299857979670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6299 % Double Excitation Contribution (+/-): 0.0954 % / 0.2747 % ||T1||/||T2|| : 16.4074 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.596939 | | 5 1 | 1 3 | 13 | | 0.768967 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.013094 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.013176 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.013176 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014052 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.199630 Printed all double excitations greater than 0.012167 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8054 % Double Excitation Contribution (+/-): 0.3461 % / 0.8485 % ||T1||/||T2|| : 9.0944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.788157 | | 5 1 | 1 3 | 13 | | 0.602475 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.025641 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.023187 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.022648 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.023187 | | 7 5 3 5 | 2 3 1 2 | 23 28 | (-) 941 | -0.022179 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.022648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.6420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3391 % Double Excitation Contribution (+/-): 0.1719 % / 0.4890 % ||T1||/||T2|| : 12.2598 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.839659 | | 6 2 | 1 1 | 19 | | -0.337394 | | 7 3 | 1 1 | 22 | | -0.337394 | +-----------------------------------------------------------------------------+ | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.017662 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.017662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.199338 Printed all double excitations greater than 0.016260 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6888416451 18.7443346650 2 0.8116123491 22.0850954598 3 1.2547932439 34.1446610628 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.183532914354814 @@ 6 2 -105.060762210408157 @@ 6 3 -104.617581315605420 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4688 % Double Excitation Contribution : 2.5312 % ||T1||/||T2|| : 6.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.970457 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.036994 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.050790 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.039135 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.036032 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.045093 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.033549 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.042291 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.033106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9321 % Double Excitation Contribution : 2.0679 % ||T1||/||T2|| : 6.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.982021 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.035725 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.040073 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.039836 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.036067 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058141 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.038083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197921 Printed all double excitations greater than 0.028761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8770 % Double Excitation Contribution : 3.1230 % ||T1||/||T2|| : 5.5696 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 | 10 | | 0.979407 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.071579 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.053512 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | 0.047418 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.077240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.035344 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 10 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6311596547 17.1747278626 2 0.8004874537 21.7823716574 3 1.2393395127 33.7241436460 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.241214904743799 @@ 6 2 -105.071887105785365 @@ 6 3 -104.633035046794021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3738 % Double Excitation Contribution (+/-): 0.1689 % / 0.4573 % ||T1||/||T2|| : 12.5973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.970746 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.017002 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.018752 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017569 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.018680 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.016019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4168 % Double Excitation Contribution (+/-): 0.1456 % / 0.4376 % ||T1||/||T2|| : 13.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.983396 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.017663 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.019813 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.019761 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.017821 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016612 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.019458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0339 % Double Excitation Contribution (+/-): 0.2778 % / 0.6882 % ||T1||/||T2|| : 10.1249 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 | 10 | | 0.984394 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.028203 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.035577 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.027703 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | -0.023547 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.028916 | | 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | -0.022309 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019658 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6888416452 18.7443346666 2 0.8116123490 22.0850954594 3 1.2547932437 34.1446610588 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.183532914297729 @@ 7 2 -105.060762210422752 @@ 7 3 -104.617581315755587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4688 % Double Excitation Contribution : 2.5312 % ||T1||/||T2|| : 6.2054 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.970457 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.036032 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.050790 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.039135 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.036994 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.045093 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.033549 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.042291 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.033106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9321 % Double Excitation Contribution : 2.0679 % ||T1||/||T2|| : 6.8817 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.982021 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.036067 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.040073 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.039836 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.035725 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.058141 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.038083 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197921 Printed all double excitations greater than 0.028761 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.1447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8770 % Double Excitation Contribution : 3.1230 % ||T1||/||T2|| : 5.5696 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 | 11 | | 0.979407 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.071579 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | 0.047418 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.053512 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.077240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.196852 Printed all double excitations greater than 0.035344 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6311596548 17.1747278652 2 0.8004874537 21.7823716582 3 1.2393395126 33.7241436437 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.241214904648459 @@ 7 2 -105.071887105757213 @@ 7 3 -104.633035046876515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3738 % Double Excitation Contribution (+/-): 0.1689 % / 0.4573 % ||T1||/||T2|| : 12.5973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.970746 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.017569 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.018752 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.017002 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.018680 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.016019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.199373 Printed all double excitations greater than 0.015827 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4168 % Double Excitation Contribution (+/-): 0.1456 % / 0.4376 % ||T1||/||T2|| : 13.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.983396 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.017821 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.019813 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.019761 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.017663 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.016612 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.019458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.199416 Printed all double excitations greater than 0.015274 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0339 % Double Excitation Contribution (+/-): 0.2778 % / 0.6882 % ||T1||/||T2|| : 10.1249 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 | 11 | | 0.984394 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.028203 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.035577 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | 0.022309 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | -0.023547 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.027703 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.028916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199032 Printed all double excitations greater than 0.019658 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0522683644 28.6336787544 2 1.0540571557 28.6823542420 3 1.7498411057 47.6155986342 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.820106195115699 @@ 8 2 -104.818317403806503 @@ 8 3 -104.122533453747891 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.6337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1132 % Double Excitation Contribution : 1.8868 % ||T1||/||T2|| : 7.2112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.690829 | | 7 2 | 1 1 | 4 | | -0.690824 | +-----------------------------------------------------------------------------+ | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.027540 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.032917 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.032412 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.027540 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032413 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.032917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.198104 Printed all double excitations greater than 0.027472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8066 % Double Excitation Contribution : 2.1934 % ||T1||/||T2|| : 6.6776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.691687 | | 7 2 | 1 1 | 4 | | 0.691683 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.032267 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.032271 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.033355 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.032771 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032771 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.033355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.197794 Printed all double excitations greater than 0.029620 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.6156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8220 % Double Excitation Contribution : 2.1780 % ||T1||/||T2|| : 6.7017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.978409 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | 0.036692 | | 5 2 1 3 | 4 1 1 1 | 4 6 | 174 | -0.034231 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.036692 | | 1 2 5 3 | 2 1 2 1 | 31 6 | 201 | -0.034231 | | 5 8 1 5 | 1 1 1 2 | 1 9 | 273 | -0.040759 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.036777 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.036780 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.197810 Printed all double excitations greater than 0.029516 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0221131011 27.8131122996 2 1.0515184141 28.6132715704 3 1.7106662599 46.5495968525 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.850261458386157 @@ 8 2 -104.820856145352082 @@ 8 3 -104.161708299594849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.8131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4302 % Double Excitation Contribution (+/-): 0.1638 % / 0.4061 % ||T1||/||T2|| : 13.2093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.690242 | | 7 2 | 1 1 | 4 | | 0.690242 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.015882 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.015882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199429 Printed all double excitations greater than 0.015098 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2770 % Double Excitation Contribution (+/-): 0.1977 % / 0.5252 % ||T1||/||T2|| : 11.7185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.694652 | | 7 2 | 1 1 | 4 | | 0.694652 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | 0.005065 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (-) 164 | 0.005899 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.004276 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | 0.003662 | | 5 2 1 3 | 1 1 1 1 | 1 6 | (-) 171 | 0.004107 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | 0.003842 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004583 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003842 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.005065 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (-) 191 | -0.005899 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | -0.010300 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.003662 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | 0.004276 | | 1 2 5 3 | 4 1 1 1 | 28 6 | (-) 198 | -0.004107 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.005140 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.004158 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.004583 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.003651 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | -0.003651 | | 1 8 5 5 | 3 1 1 1 | 27 8 | (-) 265 | 0.003515 | | 1 8 5 5 | 5 1 1 1 | 29 8 | (-) 267 | -0.003515 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | 0.008459 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | 0.008459 | | 6 3 1 1 | 2 1 3 3 | 8 5 | (+) 394 | 0.004829 | | 6 3 1 1 | 2 1 3 3 | 8 5 | (-) 394 | -0.004120 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (+) 376 | -0.013521 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | 0.012876 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (+) 377 | 0.004829 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.007331 | | 5 3 2 1 | 2 2 1 3 | 11 6 | (+) 417 | -0.004045 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | 0.003659 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004529 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | -0.003869 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.005722 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | 0.004378 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.016018 | | 6 4 1 2 | 2 1 2 1 | 5 7 | (-) 431 | -0.004736 | | 6 1 1 3 | 2 1 1 1 | 2 8 | (-) 448 | -0.005177 | | 6 1 1 3 | 3 5 2 1 | 6 12 | (-) 532 | 0.005371 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.004020 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004434 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003608 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | -0.011395 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | 0.004079 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003759 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | -0.003794 | | 2 7 5 5 | 1 2 1 1 | 17 14 | (+) 583 | 0.003932 | | 2 7 5 5 | 1 2 1 1 | 17 14 | (-) 583 | -0.005371 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003702 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.008459 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.008459 | | 7 2 1 1 | 2 1 3 3 | 8 5 | (-) 754 | 0.004120 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.012876 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | 0.007331 | | 5 2 3 1 | 1 2 1 3 | 11 6 | (+) 777 | 0.004045 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003659 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | -0.004529 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003869 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | 0.005722 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004378 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.016018 | | 7 1 1 2 | 2 1 2 1 | 5 7 | (-) 791 | 0.004736 | | 7 1 1 2 | 2 2 1 1 | 2 8 | (-) 808 | 0.005177 | | 5 1 3 2 | 4 3 1 1 | 14 9 | (-) 840 | 0.005371 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.011395 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.004079 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003608 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003794 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | 0.003759 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | -0.004020 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | 0.004434 | | 7 6 1 5 | 3 1 1 1 | 3 13 | (+) 909 | 0.003932 | | 7 6 1 5 | 3 1 1 1 | 3 13 | (-) 909 | -0.005371 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | -0.003702 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (+) 1126 | -0.003840 | | 8 1 1 1 | 1 5 1 2 | 1 10 | (-) 1126 | 0.005666 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.005065 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.005899 | | 8 1 1 1 | 1 5 3 2 | 3 10 | (+) 1128 | -0.004875 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.014509 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003560 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004107 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.004631 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.005341 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | -0.012987 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.016522 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (+) 1131 | -0.003929 | | 7 1 2 1 | 3 5 1 2 | 6 10 | (-) 1131 | 0.004446 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.004425 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (+) 1133 | 0.005123 | | 6 1 3 1 | 2 5 1 2 | 8 10 | (-) 1133 | -0.006131 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.013660 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.003532 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005957 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | -0.004067 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | 0.004924 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | -0.015587 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004173 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.007481 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.004417 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.005198 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (+) 1226 | -0.005123 | | 8 3 1 3 | 1 2 2 1 | 2 19 | (-) 1226 | 0.006131 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004924 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (+) 1219 | 0.003840 | | 7 3 2 3 | 3 1 1 1 | 6 18 | (-) 1219 | -0.005666 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.010300 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.014509 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | -0.003560 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.015587 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | 0.005065 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | 0.005899 | | 6 3 3 3 | 2 1 1 1 | 8 18 | (+) 1221 | 0.004875 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | -0.004173 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.012987 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.016522 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (+) 1224 | 0.003929 | | 4 3 5 3 | 1 1 2 1 | 11 18 | (-) 1224 | -0.004446 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.013660 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | -0.005140 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.005198 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.004158 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.005957 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004067 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | 0.007481 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | -0.004417 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.004107 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.003532 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | 0.004631 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | -0.005341 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.004425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199276 Printed all double excitations greater than 0.003401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 46.5496 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4283 % Double Excitation Contribution (+/-): 0.1295 % / 0.4422 % ||T1||/||T2|| : 13.1880 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | -0.905467 | | 6 3 | 2 1 | 8 | | 0.279738 | | 7 2 | 2 1 | 5 | | 0.279738 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 5 2 1 1 | 29 5 | (-) 165 | -0.016420 | | 5 2 1 3 | 4 1 1 1 | 4 6 | (-) 174 | 0.015305 | | 7 2 3 3 | 1 1 1 1 | 22 6 | (-) 192 | -0.016420 | | 1 2 5 3 | 2 1 2 1 | 31 6 | (-) 201 | 0.015305 | | 5 8 1 5 | 1 1 1 2 | 1 9 | (-) 273 | 0.016384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.199428 Printed all double excitations greater than 0.015122 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -105.8723745594690655 Iter. 1: Coupled cluster CCSD energy : -105.8841360116229282 Iter. 2: Coupled cluster CCSD energy : -105.8871092357281469 Iter. 3: Coupled cluster CCSD energy : -105.8871350238919433 Iter. 4: Coupled cluster CCSD energy : -105.8871429354315552 Iter. 5: Coupled cluster CCSD energy : -105.8871424965410029 Iter. 6: Coupled cluster CCSD energy : -105.8871427714243652 Iter. 7: Coupled cluster CCSD energy : -105.8871428071209664 Iter. 8: Coupled cluster CCSD energy : -105.8871427942059995 Iter. 9: Coupled cluster CCSD energy : -105.8871427936567216 CCSD energy converged to within 0.10D-07 is -105.887142793657 Final 2-norm of the CC vector function: 6.47952665D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.6634351912 Total RSTAR energy: -105.8723745595 Total CCSD energy: -105.8871427937 +--------------------------------------------+ ! 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: 1995 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 0.8512316567 23.1631916620 2 0.9524944947 25.9186936531 3 1.0639929793 28.9527217578 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.035911136962454 @@ 1 2 -104.934648298957555 @@ 1 3 -104.823149814307754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1632 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4624 % Double Excitation Contribution : 3.5376 % ||T1||/||T2|| : 5.2218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.959778 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.068448 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.039200 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.066311 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.041979 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.039310 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.041979 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.039310 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.043897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.196431 Printed all double excitations greater than 0.037617 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9069 % Double Excitation Contribution : 4.0931 % ||T1||/||T2|| : 4.8406 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.946804 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.072408 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.057497 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.059612 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.051332 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.042951 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.051332 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.042951 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.053770 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9594 Printed all single excitations greater than 0.195864 Printed all double excitations greater than 0.040463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0512 % Double Excitation Contribution : 3.9488 % ||T1||/||T2|| : 4.9319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.966147 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.042318 | | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.055153 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.055153 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.046226 | | 1 6 5 2 | 2 2 2 1 | 31 20 | 1368 | -0.041058 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.046226 | | 1 7 5 3 | 2 2 2 1 | 31 23 | 1371 | -0.041058 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.050790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.196011 Printed all double excitations greater than 0.039743 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 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 0.7429035250 20.2154332490 2 0.9254326334 25.1823029469 3 0.9939551578 27.0468956862 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.144239268682455 @@ 1 2 -104.961710160293208 @@ 1 3 -104.893187635861409 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4889 % Double Excitation Contribution (+/-): 0.1278 % / 0.3833 % ||T1||/||T2|| : 13.9514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.476052 | | 5 5 | 1 2 | 26 | | 0.856284 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.020404 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.014870 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015268 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.017287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9803 Printed all single excitations greater than 0.199488 Printed all double excitations greater than 0.014299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.1823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5821 % Double Excitation Contribution (+/-): 0.3151 % / 1.1027 % ||T1||/||T2|| : 8.3384 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.861947 | | 5 5 | 1 2 | 26 | | 0.482861 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.048121 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.026175 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.026175 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.026156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9902 Printed all single excitations greater than 0.198577 Printed all double excitations greater than 0.023815 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7776 % Double Excitation Contribution (+/-): 0.3452 % / 0.8772 % ||T1||/||T2|| : 8.9893 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.966297 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.028434 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.024083 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.024324 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.024083 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.024324 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.023671 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.023671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.198774 Printed all double excitations greater than 0.022112 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.7037969510 19.1512892388 2 0.8344064480 22.7053544448 3 1.3086875213 35.6111989525 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.183345842681177 @@ 2 2 -105.052736345621682 @@ 2 3 -104.578455272371428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5283 % Double Excitation Contribution : 3.4717 % ||T1||/||T2|| : 5.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.976363 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.040000 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.041130 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.071540 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.045935 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.048343 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.042102 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.054810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196498 Printed all double excitations greater than 0.037265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2761 % Double Excitation Contribution : 3.7239 % ||T1||/||T2|| : 5.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.976980 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.049228 | | 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.048431 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.074593 | | 1 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.038647 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.038752 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045078 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.045241 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.040351 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.046671 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.040556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196241 Printed all double excitations greater than 0.038595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9464 % Double Excitation Contribution : 5.0536 % ||T1||/||T2|| : 4.3345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.957467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.049772 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.087669 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.075733 | | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.057110 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.058826 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.061696 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.051279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044960 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.6040384215 16.4367215647 2 0.8098924357 22.0382942367 3 1.2946564905 35.2293951822 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.283104372169106 @@ 2 2 -105.077250357952522 @@ 2 3 -104.592486303182540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3141 % Double Excitation Contribution (+/-): 0.1203 % / 0.5656 % ||T1||/||T2|| : 12.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.976895 | +-----------------------------------------------------------------------------+ | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.016843 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.018998 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.022889 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.020587 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.023573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9706 % Double Excitation Contribution (+/-): 0.2161 % / 0.8133 % ||T1||/||T2|| : 9.8055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.983906 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.024560 | | 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.024107 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026620 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.024553 | | 5 1 2 5 | 3 3 1 2 | 12 32 | (-) 1352 | 0.020363 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.024023 | | 5 1 2 5 | 6 3 1 2 | 15 32 | (-) 1355 | 0.020421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7053 % Double Excitation Contribution (+/-): 0.1960 % / 1.0988 % ||T1||/||T2|| : 8.7313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.944952 | | 6 5 | 2 2 | 17 | | 0.266385 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.024112 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.034179 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.040667 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.040207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022757 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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 0.7037969510 19.1512892390 2 0.8344064481 22.7053544455 3 1.3086875213 35.6111989519 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.183345842672423 @@ 3 2 -105.052736345594283 @@ 3 3 -104.578455272391508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1513 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5283 % Double Excitation Contribution : 3.4717 % ||T1||/||T2|| : 5.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.976363 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.040000 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.041130 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.048343 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.042102 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.071540 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.045935 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.054810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.196498 Printed all double excitations greater than 0.037265 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2761 % Double Excitation Contribution : 3.7239 % ||T1||/||T2|| : 5.0846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.976980 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.049228 | | 4 1 2 1 | 1 4 1 2 | 7 9 | 151 | 0.038647 | | 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.048431 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.074593 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.038752 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.045078 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.046671 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.040556 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.045241 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.040351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.196241 Printed all double excitations greater than 0.038595 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.6112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9464 % Double Excitation Contribution : 5.0536 % ||T1||/||T2|| : 4.3345 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.957467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.049772 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.087669 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.075733 | | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.057110 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.058826 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.061696 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.051279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044960 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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 0.6040384215 16.4367215643 2 0.8098924357 22.0382942373 3 1.2946564904 35.2293951813 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.283104372184070 @@ 3 2 -105.077250357930652 @@ 3 3 -104.592486303214940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3141 % Double Excitation Contribution (+/-): 0.1203 % / 0.5656 % ||T1||/||T2|| : 12.0326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.976895 | +-----------------------------------------------------------------------------+ | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.016843 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.022889 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.020587 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.018998 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.023573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.199313 Printed all double excitations greater than 0.016564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9706 % Double Excitation Contribution (+/-): 0.2161 % / 0.8133 % ||T1||/||T2|| : 9.8055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.983906 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.024560 | | 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.024107 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.026620 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.024023 | | 5 1 3 5 | 2 3 1 2 | 12 32 | (-) 1352 | 0.020421 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.024553 | | 5 1 3 5 | 5 3 1 2 | 15 32 | (-) 1355 | 0.020363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.198968 Printed all double excitations greater than 0.020291 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7053 % Double Excitation Contribution (+/-): 0.1960 % / 1.0988 % ||T1||/||T2|| : 8.7313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.944952 | | 7 5 | 2 2 | 17 | | 0.266385 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.024112 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.034179 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.040667 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.040207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198701 Printed all double excitations greater than 0.022757 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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 1.1984485483 32.6114439026 2 1.2039155715 32.7602091719 3 1.3406734212 36.4815795651 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.688694245395752 @@ 4 2 -104.683227222175958 @@ 4 3 -104.546469372431147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.6114 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5929 % Double Excitation Contribution : 3.4071 % ||T1||/||T2|| : 5.3245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.694935 | | 3 2 | 1 1 | 4 | | 0.694935 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.039292 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.037795 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.039441 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.037632 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.037632 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.037795 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.039292 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.039441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196563 Printed all double excitations greater than 0.036917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4485 % Double Excitation Contribution : 3.5515 % ||T1||/||T2|| : 5.2113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.694435 | | 3 2 | 1 1 | 4 | | 0.694435 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.039838 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.037988 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.037988 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.039838 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196416 Printed all double excitations greater than 0.037691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.4816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6008 % Double Excitation Contribution : 99.3992 % ||T1||/||T2|| : 0.0777 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.063497 | | 8 5 | 1 2 | 9 | | 0.043543 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.745418 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.583172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.015502 Printed all double excitations greater than 0.199398 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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 1.1802131892 32.1152345410 2 1.2058177743 32.8119707433 3 1.3127213871 35.7209660239 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.706929604457130 @@ 4 2 -104.681325019368927 @@ 4 3 -104.574421406595945 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0154 % Double Excitation Contribution (+/-): 0.1928 % / 0.7918 % ||T1||/||T2|| : 10.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.703507 | | 3 2 | 1 1 | 4 | | 0.703507 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020412 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.020412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.199013 Printed all double excitations greater than 0.019846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9069 % Double Excitation Contribution (+/-): 0.2003 % / 0.8928 % ||T1||/||T2|| : 9.5122 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.703228 | | 3 2 | 1 1 | 4 | | 0.703228 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 3 3 | (-) 39 | -0.008352 | | 3 2 1 1 | 1 1 3 2 | 5 3 | (-) 41 | 0.008498 | | 3 2 1 1 | 2 1 3 2 | 6 3 | (-) 42 | -0.005205 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (+) 75 | 0.008762 | | 3 2 1 1 | 1 1 2 3 | 3 5 | (-) 75 | 0.008498 | | 3 2 1 1 | 1 1 3 3 | 5 5 | (-) 77 | 0.004343 | | 3 2 1 1 | 2 1 3 3 | 6 5 | (-) 78 | -0.004804 | | 3 2 1 1 | 1 2 2 3 | 3 6 | (-) 93 | -0.005205 | | 3 2 1 1 | 1 2 3 3 | 5 6 | (-) 95 | -0.004804 | | 1 2 3 1 | 2 1 1 2 | 9 3 | (-) 45 | 0.009819 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (+) 48 | 0.004366 | | 1 2 3 1 | 5 1 1 2 | 12 3 | (-) 48 | -0.009819 | | 1 2 3 1 | 1 1 1 3 | 8 5 | (-) 80 | -0.007941 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (+) 52 | 0.008842 | | 7 2 5 1 | 1 1 2 2 | 16 3 | (-) 52 | -0.014291 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (+) 53 | -0.005520 | | 7 2 5 1 | 2 1 2 2 | 17 3 | (-) 53 | 0.010824 | | 7 2 5 1 | 1 1 2 3 | 16 5 | (-) 88 | -0.016285 | | 7 2 5 1 | 2 1 2 3 | 17 5 | (-) 89 | 0.007753 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (+) 111 | -0.004366 | | 3 1 1 2 | 1 1 2 1 | 3 7 | (-) 111 | -0.009819 | | 3 1 1 2 | 1 3 3 1 | 5 9 | (-) 149 | -0.007941 | | 3 1 1 2 | 1 4 2 1 | 3 10 | (-) 165 | -0.009819 | | 1 1 3 2 | 1 1 1 1 | 8 7 | (-) 116 | 0.004813 | | 1 1 3 2 | 1 3 1 1 | 8 9 | (-) 152 | 0.005082 | | 1 1 3 2 | 2 3 1 1 | 9 9 | (-) 153 | -0.004813 | | 1 1 3 2 | 5 3 1 1 | 12 9 | (-) 156 | 0.004813 | | 1 1 3 2 | 1 4 1 1 | 8 10 | (-) 170 | 0.004813 | | 7 1 5 2 | 1 2 2 1 | 16 8 | (+) 142 | 0.004292 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (+) 160 | -0.012359 | | 7 1 5 2 | 1 3 2 1 | 16 9 | (-) 160 | 0.014406 | | 7 1 5 2 | 2 3 2 1 | 17 9 | (-) 161 | -0.004680 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (+) 273 | -0.008842 | | 3 6 1 5 | 1 1 2 2 | 3 16 | (-) 273 | -0.014291 | | 3 6 1 5 | 1 1 3 2 | 5 16 | (-) 275 | -0.016285 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (+) 291 | 0.005520 | | 3 6 1 5 | 1 2 2 2 | 3 17 | (-) 291 | 0.010824 | | 3 6 1 5 | 1 2 3 2 | 5 17 | (-) 293 | 0.007753 | | 4 6 2 5 | 1 1 1 2 | 7 16 | (+) 277 | -0.004292 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (+) 278 | 0.012359 | | 1 6 3 5 | 1 1 1 2 | 8 16 | (-) 278 | 0.014406 | | 1 6 3 5 | 1 2 1 2 | 8 17 | (-) 296 | -0.004680 | | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | 0.005774 | | 4 1 1 1 | 1 1 2 2 | 2 6 | (-) 371 | -0.007857 | | 4 1 1 1 | 1 2 1 3 | 1 12 | (-) 424 | 0.008465 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (+) 425 | 0.004366 | | 4 1 1 1 | 1 2 2 3 | 2 12 | (-) 425 | 0.007857 | | 4 1 1 1 | 1 2 3 3 | 3 12 | (+) 426 | -0.005129 | | 4 1 1 1 | 1 3 1 3 | 1 13 | (-) 433 | -0.018073 | | 4 1 1 1 | 1 3 2 3 | 2 13 | (-) 434 | 0.004406 | | 4 1 1 1 | 1 3 3 3 | 3 13 | (-) 435 | -0.015830 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (+) 443 | 0.012842 | | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.020377 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (+) 444 | 0.006539 | | 4 1 1 1 | 1 4 3 3 | 3 14 | (-) 444 | -0.010731 | | 3 1 2 1 | 1 1 1 2 | 4 6 | (-) 373 | 0.007857 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (+) 428 | -0.014899 | | 3 1 2 1 | 2 2 1 3 | 5 12 | (-) 428 | 0.019380 | | 3 1 2 1 | 1 4 1 3 | 4 14 | (-) 445 | 0.004480 | | 3 1 2 1 | 2 4 1 3 | 5 14 | (-) 446 | 0.005425 | | 2 1 3 1 | 1 2 1 3 | 6 12 | (-) 429 | 0.011027 | | 8 1 5 1 | 1 1 2 3 | 9 11 | (+) 423 | 0.004404 | | 8 1 5 1 | 1 2 1 3 | 8 12 | (-) 431 | -0.005213 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (+) 487 | 0.004366 | | 4 3 1 3 | 1 2 1 1 | 1 19 | (-) 487 | 0.007857 | | 4 3 1 3 | 1 2 2 1 | 2 19 | (+) 488 | 0.005129 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (+) 490 | 0.014899 | | 3 3 2 3 | 1 2 1 1 | 4 19 | (-) 490 | -0.019380 | | 3 3 2 3 | 2 2 1 1 | 5 19 | (-) 491 | -0.011027 | | 2 3 3 3 | 2 2 1 1 | 7 19 | (-) 493 | 0.005213 | | 8 3 5 3 | 1 1 1 1 | 8 18 | (+) 485 | -0.004404 | | 8 3 5 3 | 1 1 2 1 | 9 18 | (-) 486 | -0.008465 | | 8 3 5 3 | 1 2 2 1 | 9 19 | (-) 495 | 0.015830 | | 4 5 1 5 | 1 1 2 1 | 2 20 | (-) 497 | 0.018073 | | 4 5 1 5 | 1 1 3 1 | 3 20 | (-) 498 | -0.004406 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (+) 505 | -0.012842 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | 0.020377 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (+) 506 | -0.006539 | | 4 5 1 5 | 1 2 2 1 | 2 21 | (-) 506 | 0.010731 | | 4 5 1 5 | 1 2 3 1 | 3 21 | (-) 507 | -0.004480 | | 4 5 1 5 | 1 5 3 2 | 3 30 | (-) 588 | -0.005425 | | 3 5 2 5 | 1 2 1 1 | 4 21 | (-) 508 | 0.005425 | | 3 5 2 5 | 2 5 1 2 | 5 30 | (-) 590 | 0.005425 | | 8 6 2 1 | 1 1 1 3 | 10 7 | (-) 733 | -0.004291 | | 5 6 3 1 | 1 1 1 3 | 11 7 | (-) 734 | -0.005025 | | 3 6 5 1 | 1 1 2 2 | 19 4 | (-) 682 | -0.005338 | | 3 6 5 1 | 1 2 2 2 | 19 5 | (-) 702 | 0.004765 | | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.018372 | | 3 6 5 1 | 1 2 2 3 | 19 8 | (-) 762 | 0.009872 | | 7 5 1 2 | 1 2 3 1 | 7 11 | (-) 810 | -0.004291 | | 7 5 1 2 | 1 3 3 1 | 7 12 | (-) 830 | -0.005025 | | 7 2 1 5 | 1 1 2 2 | 4 19 | (-) 967 | -0.005338 | | 7 2 1 5 | 2 1 2 2 | 5 19 | (-) 968 | 0.004765 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.018372 | | 7 2 1 5 | 2 1 3 2 | 8 19 | (-) 971 | 0.009872 | | 3 2 5 5 | 2 1 2 2 | 20 19 | (-) 983 | -0.006826 | | 3 2 5 5 | 1 2 2 2 | 19 20 | (-) 1002 | -0.006826 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.004854 | | 7 5 2 1 | 1 6 1 2 | 4 12 | (+) 1128 | -0.006083 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.005542 | | 7 5 2 1 | 2 3 1 3 | 5 15 | (-) 1162 | 0.007051 | | 4 5 5 1 | 1 6 2 2 | 11 12 | (-) 1135 | -0.007590 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.004854 | | 8 7 1 3 | 1 1 3 1 | 3 22 | (-) 1237 | 0.007590 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (+) 1260 | -0.006083 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.005542 | | 7 7 2 3 | 2 3 1 1 | 5 24 | (-) 1261 | -0.007051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.198904 Printed all double excitations greater than 0.004182 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.7210 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0256 % Double Excitation Contribution (+/-): 2.3476 % / 97.6268 % ||T1||/||T2|| : 0.0160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.011181 | | 3 2 | 1 1 | 4 | | 0.011181 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.729482 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.573689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9282 Printed all single excitations greater than 0.003201 Printed all double excitations greater than 0.199974 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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 0.8345933388 22.7104400019 2 0.9291695825 25.2839905046 3 1.0147409476 27.6125057986 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.052549454830128 @@ 5 2 -104.957973211194371 @@ 5 3 -104.872401846061877 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7604 % Double Excitation Contribution : 4.2396 % ||T1||/||T2|| : 4.7526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.427111 | | 5 1 | 1 3 | 13 | | 0.873191 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.091667 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.099389 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.047042 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.043270 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.050975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.195714 Printed all double excitations greater than 0.041181 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6375 % Double Excitation Contribution : 4.3625 % ||T1||/||T2|| : 4.6822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.883300 | | 5 1 | 1 3 | 13 | | 0.413702 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.051687 | | 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.043476 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.051687 | | 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.043476 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.090809 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.051185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.195589 Printed all double excitations greater than 0.041773 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7042 % Double Excitation Contribution : 4.2958 % ||T1||/||T2|| : 4.7200 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.899226 | | 6 2 | 1 1 | 19 | | 0.265934 | | 7 3 | 1 1 | 22 | | 0.265934 | +-----------------------------------------------------------------------------+ | 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.079437 | | 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.069441 | | 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.069441 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.195657 Printed all double excitations greater than 0.041453 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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 0.7547940885 20.5389919427 2 0.9161100031 24.9286212729 3 0.9735283594 26.4910542281 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.132348705115120 @@ 5 2 -104.971032790556805 @@ 5 3 -104.913614434215120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4673 % Double Excitation Contribution (+/-): 0.0994 % / 0.4333 % ||T1||/||T2|| : 13.6645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.590827 | | 5 1 | 1 3 | 13 | | 0.773487 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.015938 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.016112 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.015805 | | 1 1 5 1 | 1 2 1 3 | 25 12 | (-) 399 | -0.014836 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.014622 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.014622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.199467 Printed all double excitations greater than 0.014597 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9286 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5584 % Double Excitation Contribution (+/-): 0.3012 % / 1.1403 % ||T1||/||T2|| : 8.2685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.793175 | | 5 1 | 1 3 | 13 | | 0.594018 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.030879 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.024832 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.024631 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.024832 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.024631 | | 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.033065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198553 Printed all double excitations greater than 0.024013 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0276 % Double Excitation Contribution (+/-): 0.1664 % / 0.8060 % ||T1||/||T2|| : 10.0913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.841792 | | 6 2 | 1 1 | 19 | | -0.334148 | | 7 3 | 1 1 | 22 | | -0.334148 | +-----------------------------------------------------------------------------+ | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.020848 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.020848 | | 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.020794 | | 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.020794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.199025 Printed all double excitations greater than 0.019723 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.6845103189 18.6264732827 2 0.8064886766 21.9456732407 3 1.2463664158 33.9153554060 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.202632474777147 @@ 6 2 -105.080654117028857 @@ 6 3 -104.640776377884990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3705 % Double Excitation Contribution : 3.6295 % ||T1||/||T2|| : 5.1529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.963528 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.043193 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.064996 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.044538 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.039503 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056368 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.044605 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.055883 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.042720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7486 % Double Excitation Contribution : 3.2514 % ||T1||/||T2|| : 5.4549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.974183 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.039989 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.045687 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.046138 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.040216 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.065832 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.038374 | | 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.039937 | | 6 5 1 5 | 2 5 2 2 | 5 30 | 1197 | 0.036902 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.049753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1371 % Double Excitation Contribution : 4.8629 % ||T1||/||T2|| : 4.4231 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 | 10 | | 0.968995 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055904 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.057405 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.081069 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.049952 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.095524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195077 Printed all double excitations greater than 0.044104 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.6284575494 17.1011998369 2 0.7960085937 21.6604956787 3 1.2324714242 33.5372534510 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.258685244238706 @@ 6 2 -105.091134199916084 @@ 6 3 -104.654671369483168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1800 % Double Excitation Contribution (+/-): 0.1655 % / 0.6544 % ||T1||/||T2|| : 10.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.969275 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019182 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.023484 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.020751 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022994 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.018970 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.021353 | | 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.018228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1510 % Double Excitation Contribution (+/-): 0.1366 % / 0.7124 % ||T1||/||T2|| : 10.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.981748 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020151 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023847 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.023449 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.020235 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020937 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.030057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6414 % Double Excitation Contribution (+/-): 0.2639 % / 1.0947 % ||T1||/||T2|| : 8.5207 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 | 10 | | 0.982245 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.033896 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.027960 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.042412 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.026361 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.034874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023312 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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 0.6845103189 18.6264732831 2 0.8064886766 21.9456732410 3 1.2463664158 33.9153554056 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.202632474764073 @@ 7 2 -105.080654117016437 @@ 7 3 -104.640776377898916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3705 % Double Excitation Contribution : 3.6295 % ||T1||/||T2|| : 5.1529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.963528 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.039503 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.064996 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.044538 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.043193 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.056368 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.044605 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.055883 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.042720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038102 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7486 % Double Excitation Contribution : 3.2514 % ||T1||/||T2|| : 5.4549 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.974183 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.040216 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.045687 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.046138 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.039989 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.065832 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.038374 | | 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.039937 | | 7 5 1 5 | 2 5 2 2 | 5 30 | 1377 | 0.036902 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.049753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196722 Printed all double excitations greater than 0.036063 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.9154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1371 % Double Excitation Contribution : 4.8629 % ||T1||/||T2|| : 4.4231 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 | 11 | | 0.968995 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.055904 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.057405 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.081069 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.049952 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.095524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.195077 Printed all double excitations greater than 0.044104 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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 0.6284575494 17.1011998365 2 0.7960085938 21.6604956791 3 1.2324714241 33.5372534501 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.258685244252902 @@ 7 2 -105.091134199903109 @@ 7 3 -104.654671369514148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1800 % Double Excitation Contribution (+/-): 0.1655 % / 0.6544 % ||T1||/||T2|| : 10.9981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.969275 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.020751 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.023484 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019182 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022994 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.018970 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.021353 | | 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.018228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.199178 Printed all double excitations greater than 0.018110 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1510 % Double Excitation Contribution (+/-): 0.1366 % / 0.7124 % ||T1||/||T2|| : 10.8071 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.981748 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.020235 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023847 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.023449 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020151 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.020937 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.030057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.199149 Printed all double excitations greater than 0.018428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6414 % Double Excitation Contribution (+/-): 0.2639 % / 1.0947 % ||T1||/||T2|| : 8.5207 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 | 11 | | 0.982245 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.033896 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.027960 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.042412 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.026361 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.034874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198637 Printed all double excitations greater than 0.023312 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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 1.0468061654 28.4850447604 2 1.0487679829 28.5384285287 3 1.4492326324 39.4356259686 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.840336628242611 @@ 8 2 -104.838374810797546 @@ 8 3 -104.437910161303463 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2914 % Double Excitation Contribution : 3.7086 % ||T1||/||T2|| : 5.0955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.686199 | | 7 2 | 1 1 | 4 | | 0.686199 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.064831 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.064831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.196256 Printed all double excitations greater than 0.038516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4741 % Double Excitation Contribution : 2.5259 % ||T1||/||T2|| : 6.2121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.688626 | | 7 2 | 1 1 | 4 | | -0.688626 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.037618 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.033611 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.032695 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.032695 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.037618 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.033611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.197458 Printed all double excitations greater than 0.031786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 39.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0084 % Double Excitation Contribution : 99.9916 % ||T1||/||T2|| : 0.0091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.006455 | | 7 2 | 1 1 | 4 | | -0.006455 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.393312 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.273007 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.491113 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.393312 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.273007 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.491113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.002000 Printed all double excitations greater than 0.199992 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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 1.0190051013 27.7285393223 2 1.0433266246 28.3903616372 3 1.3352458944 36.3338890474 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.868137692395578 @@ 8 2 -104.843816169104031 @@ 8 3 -104.551896899252085 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2836 % Double Excitation Contribution (+/-): 0.1589 % / 0.5575 % ||T1||/||T2|| : 11.7724 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689720 | | 7 2 | 1 1 | 4 | | 0.689720 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.018542 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.018542 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.199282 Printed all double excitations greater than 0.016928 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8401 % Double Excitation Contribution (+/-): 0.2026 % / 0.9573 % ||T1||/||T2|| : 9.2311 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.692846 | | 7 2 | 1 1 | 4 | | 0.692846 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.034692 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.034692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.198837 Printed all double excitations greater than 0.021540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.3339 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6512 % Double Excitation Contribution (+/-): 0.5693 % / 96.7795 % ||T1||/||T2|| : 0.1650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.142621 | | 8 1 | 1 3 | 3 | | -0.078081 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.655872 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.655872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9417 Printed all single excitations greater than 0.032565 Printed all double excitations greater than 0.197331 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -105.8871427936567216 Iter. 1: Coupled cluster CC3 energy : -105.8906446215917896 Iter. 2: Coupled cluster CC3 energy : -105.8907925552632605 Iter. 3: Coupled cluster CC3 energy : -105.8908523889276267 Iter. 4: Coupled cluster CC3 energy : -105.8908539971749860 Iter. 5: Coupled cluster CC3 energy : -105.8908534796556467 Iter. 6: Coupled cluster CC3 energy : -105.8908534931321697 Iter. 7: Coupled cluster CC3 energy : -105.8908534969221051 CC3 energy converged to within 0.10D-07 is -105.890853496922 Final 2-norm of the CC vector function: 5.23240154D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.6634351912 Total RSTAR energy: -105.8871427937 Total CC3 energy: -105.8908534969 +--------------------------------------------+ ! 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: 1995 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= 1.063993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8521371950 23.1878326120 2 0.9529478610 25.9310303765 3 1.0641256032 28.9563306374 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.038716301947645 @@ 1 2 -104.937905635967297 @@ 1 3 -104.826727893682616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9822 % Double Excitation Contribution : 4.0178 % ||T1||/||T2|| : 4.8877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.957033 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072714 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041739 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.073000 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.047261 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041469 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.047261 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041469 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1907 % Double Excitation Contribution : 4.8093 % ||T1||/||T2|| : 4.4490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.943059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.078476 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.063104 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063517 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.057334 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045256 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.057334 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045256 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.057850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3067 % Double Excitation Contribution : 4.6933 % ||T1||/||T2|| : 4.5063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.963045 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.046152 | | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.064187 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.064187 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.051441 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.051441 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.054892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195250 Printed all double excitations greater than 0.043328 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= 1.064126 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852137 23.187836 2 0.952948 25.931033 3 1.064126 28.956333 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.826727794353957 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9822 % Double Excitation Contribution : 4.0178 % ||T1||/||T2|| : 4.8877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.957033 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072714 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041739 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.073000 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.047261 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041469 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.047261 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041469 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040089 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1907 % Double Excitation Contribution : 4.8093 % ||T1||/||T2|| : 4.4490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.943059 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.078476 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.063104 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063517 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.057334 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045256 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.057334 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045256 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.057850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195131 Printed all double excitations greater than 0.043860 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3067 % Double Excitation Contribution : 4.6933 % ||T1||/||T2|| : 4.5063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.963045 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | 0.046152 | | 6 2 5 1 | 1 1 2 3 | 16 5 | 621 | 0.064187 | | 7 3 5 1 | 1 1 2 3 | 16 5 | 792 | 0.064187 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.051441 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.051441 | | 1 1 5 5 | 2 2 2 2 | 31 31 | 1379 | -0.054892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.195250 Printed all double excitations greater than 0.043328 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= 0.952948 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852093 23.186625 2 0.952944 25.930915 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.937909891562967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9977 % Double Excitation Contribution : 4.0023 % ||T1||/||T2|| : 4.8975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.957088 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072571 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041654 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.072763 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.047086 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041413 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.047086 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041413 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195957 Printed all double excitations greater than 0.040012 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2136 % Double Excitation Contribution : 4.7864 % ||T1||/||T2|| : 4.4601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.943167 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 3 3 | 11 11 | 66 | -0.078259 | | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | 0.062885 | | 1 5 5 1 | 1 1 2 3 | 30 13 | 1331 | 0.063386 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.057163 | | 1 6 5 2 | 1 2 2 1 | 30 20 | 1338 | -0.045208 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.057163 | | 1 7 5 3 | 1 2 2 1 | 30 23 | 1341 | -0.045208 | | 1 1 5 5 | 2 1 2 2 | 31 30 | 1378 | -0.057729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.195155 Printed all double excitations greater than 0.043756 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.852093 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.852057 23.185642 Converged root to diff. 0.000036 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.038796803653710 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1856 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0108 % Double Excitation Contribution : 3.9892 % ||T1||/||T2|| : 4.9059 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.957164 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | 336 | -0.072440 | | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041585 | | 5 5 5 5 | 1 1 2 2 | 26 26 | 351 | 0.072556 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.046940 | | 6 5 2 1 | 2 1 1 3 | 20 13 | 1086 | -0.041368 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.046940 | | 7 5 3 1 | 2 1 1 3 | 23 13 | 1149 | -0.041368 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.195970 Printed all double excitations greater than 0.039946 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.993955 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7445061694 20.2590434222 2 0.9263083909 25.2061335210 3 0.9948987098 27.0725710413 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.146347327523287 @@ 1 2 -104.964545106045776 @@ 1 3 -104.895954787161259 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2590 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4309 % Double Excitation Contribution (+/-): 0.1467 % / 0.4224 % ||T1||/||T2|| : 13.2180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.476074 | | 5 5 | 1 2 | 26 | | 0.855706 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022362 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016102 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015585 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2910 % Double Excitation Contribution (+/-): 0.3786 % / 1.3304 % ||T1||/||T2|| : 7.5839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.858403 | | 5 5 | 1 2 | 26 | | 0.485271 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.053734 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029368 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029368 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5455 % Double Excitation Contribution (+/-): 0.4197 % / 1.0348 % ||T1||/||T2|| : 8.2313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.964305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.031247 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.027865 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028007 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.027865 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028007 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.026066 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.026066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024120 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.994899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744507 20.259064 2 0.926310 25.206180 3 0.994900 27.072607 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -104.895953483506972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4309 % Double Excitation Contribution (+/-): 0.1467 % / 0.4224 % ||T1||/||T2|| : 13.2181 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.476075 | | 5 5 | 1 2 | 26 | | 0.855705 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022362 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016102 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015585 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199430 Printed all double excitations greater than 0.015088 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2910 % Double Excitation Contribution (+/-): 0.3786 % / 1.3304 % ||T1||/||T2|| : 7.5839 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.858402 | | 5 5 | 1 2 | 26 | | 0.485273 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.053734 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029368 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029368 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198284 Printed all double excitations greater than 0.026145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5455 % Double Excitation Contribution (+/-): 0.4197 % / 1.0348 % ||T1||/||T2|| : 8.2313 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 3 | 12 | | 0.964305 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | (-) 77 | 0.031247 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (+) 621 | 0.027865 | | 6 2 5 1 | 1 1 2 3 | 16 5 | (-) 621 | 0.028007 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (+) 792 | 0.027865 | | 7 3 5 1 | 1 1 2 3 | 16 5 | (-) 792 | 0.028007 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.026066 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.026066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.198540 Printed all double excitations greater than 0.024120 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744476 20.258224 2 0.926305 25.206047 Converged root to diff. 0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -104.964548297010552 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4319 % Double Excitation Contribution (+/-): 0.1463 % / 0.4218 % ||T1||/||T2|| : 13.2297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.476093 | | 5 5 | 1 2 | 26 | | 0.855706 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022331 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016077 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015581 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199431 Printed all double excitations greater than 0.015075 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2966 % Double Excitation Contribution (+/-): 0.3774 % / 1.3260 % ||T1||/||T2|| : 7.5966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | 0.858443 | | 5 5 | 1 2 | 26 | | 0.485254 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (-) 336 | 0.053615 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029311 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029311 | | 1 1 5 5 | 2 1 2 2 | 31 30 | (-) 1378 | -0.028315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198289 Printed all double excitations greater than 0.026103 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.744476 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.744406 20.256309 Converged root to diff. 0.000070 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.146447800375540 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4347 % Double Excitation Contribution (+/-): 0.1452 % / 0.4201 % ||T1||/||T2|| : 13.2630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.476078 | | 5 5 | 1 2 | 26 | | 0.855741 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 1 2 3 | 26 11 | (+) 336 | -0.022211 | | 5 1 5 1 | 1 2 2 3 | 26 12 | (-) 337 | 0.016014 | | 5 5 5 5 | 2 1 2 2 | 27 26 | (-) 377 | 0.015572 | | 1 5 5 1 | 2 1 2 3 | 31 13 | (-) 1361 | -0.018491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.199434 Printed all double excitations greater than 0.015037 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 1.308688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7048655455 19.1803671752 2 0.8357701921 22.7424638086 3 1.3074265850 35.5768871311 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.185987951412173 @@ 2 2 -105.055083304815980 @@ 2 3 -104.583426911910834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0563 % Double Excitation Contribution : 3.9437 % ||T1||/||T2|| : 4.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.973887 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044862 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079429 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.048118 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.054367 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044326 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7026 % Double Excitation Contribution : 4.2974 % ||T1||/||T2|| : 4.7191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.973914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 | | 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.051907 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.081844 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.043041 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.049913 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.042153 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.051952 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4728 % Double Excitation Contribution : 6.5272 % ||T1||/||T2|| : 3.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.947021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.054018 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.095492 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.082772 | | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.070649 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.077974 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.054455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193363 Printed all double excitations greater than 0.051097 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= 1.307427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.704865 19.180351 2 0.835769 22.742437 3 1.307427 35.576894 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.583426655728616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0563 % Double Excitation Contribution : 3.9437 % ||T1||/||T2|| : 4.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.973887 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044862 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.079429 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.048118 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.054367 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044326 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.059555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7026 % Double Excitation Contribution : 4.2974 % ||T1||/||T2|| : 4.7191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.973914 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 | | 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.051907 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.081844 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.043041 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.049913 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.042153 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.051952 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4728 % Double Excitation Contribution : 6.5272 % ||T1||/||T2|| : 3.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.947021 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | 0.054018 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | -0.095492 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | 0.082772 | | 2 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 | | 1 5 2 5 | 2 2 1 2 | 8 27 | 476 | 0.070649 | | 5 5 2 1 | 5 6 1 2 | 14 12 | 954 | 0.077974 | | 8 5 3 1 | 1 5 1 3 | 16 17 | 1056 | 0.054455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193363 Printed all double excitations greater than 0.051097 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= 0.835769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.704752 19.177283 2 0.835587 22.737483 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= 0.835587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.704752 19.177281 2 0.835587 22.737480 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.055266454874030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1147 % Double Excitation Contribution : 3.8853 % ||T1||/||T2|| : 4.9737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.974210 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041133 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044394 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.078471 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.047943 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.053613 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044137 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196076 Printed all double excitations greater than 0.039422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7784 % Double Excitation Contribution : 4.2216 % ||T1||/||T2|| : 4.7631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.974333 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.053502 | | 1 1 2 1 | 3 3 1 2 | 9 8 | 135 | -0.051327 | | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.080882 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | 0.042472 | | 6 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048180 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.049358 | | 5 1 2 5 | 3 3 1 2 | 12 32 | 1352 | -0.042001 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.051318 | | 5 1 2 5 | 6 3 1 2 | 15 32 | 1355 | -0.042402 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041093 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.704752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.704728 19.176628 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.186125360984846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1282 % Double Excitation Contribution : 3.8718 % ||T1||/||T2|| : 4.9828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.974283 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041106 | | 1 5 2 5 | 3 2 1 2 | 9 27 | 477 | -0.044283 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.078249 | | 6 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.047899 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.053442 | | 6 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.044091 | | 5 5 2 1 | 6 6 1 2 | 15 12 | 955 | -0.058824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196090 Printed all double excitations greater than 0.039354 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 1.294656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6055770705 16.4785903343 2 0.8113142681 22.0769842646 3 1.2937844063 35.2056645635 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.285276426414200 @@ 2 2 -105.079539228812465 @@ 2 3 -104.597069090664462 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2323 % Double Excitation Contribution (+/-): 0.1346 % / 0.6331 % ||T1||/||T2|| : 11.3691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.976258 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018435 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019767 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025483 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021586 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8058 % Double Excitation Contribution (+/-): 0.2546 % / 0.9396 % ||T1||/||T2|| : 9.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.983305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 | | 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.026200 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.027021 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3873 % Double Excitation Contribution (+/-): 0.2411 % / 1.3716 % ||T1||/||T2|| : 7.8107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.938683 | | 6 5 | 2 2 | 17 | | 0.280347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026338 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.037506 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.044750 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.050731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025399 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= 1.293784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605576 16.478568 2 0.811313 22.076950 3 1.293784 35.205641 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -104.597069955490227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2323 % Double Excitation Contribution (+/-): 0.1346 % / 0.6331 % ||T1||/||T2|| : 11.3691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.976258 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018435 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019767 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025483 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021586 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8058 % Double Excitation Contribution (+/-): 0.2546 % / 0.9396 % ||T1||/||T2|| : 9.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.983305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 | | 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.026200 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.027021 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3873 % Double Excitation Contribution (+/-): 0.2411 % / 1.3716 % ||T1||/||T2|| : 7.8107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | 0.938683 | | 6 5 | 2 2 | 17 | | 0.280347 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | -0.026338 | | 6 1 5 1 | 2 1 2 3 | 17 11 | (-) 197 | 0.037506 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | -0.044750 | | 1 5 2 5 | 2 2 1 2 | 8 27 | (-) 476 | 0.050731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025399 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= 0.811313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605425 16.474464 2 0.811161 22.072812 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= 0.811161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605425 16.474461 2 0.811161 22.072808 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.079692710836227 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2426 % Double Excitation Contribution (+/-): 0.1327 % / 0.6247 % ||T1||/||T2|| : 11.4466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.976339 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017521 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018215 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019697 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025173 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021503 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8279 % Double Excitation Contribution (+/-): 0.2494 % / 0.9227 % ||T1||/||T2|| : 9.1823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.983374 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.026792 | | 1 1 2 1 | 3 3 1 2 | 9 8 | (-) 135 | 0.025856 | | 6 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.026727 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.026305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021653 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605380 16.473224 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.285473627727086 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2463 % Double Excitation Contribution (+/-): 0.1321 % / 0.6216 % ||T1||/||T2|| : 11.4748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.976375 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017433 | | 1 5 2 5 | 3 2 1 2 | 9 27 | (-) 477 | 0.018147 | | 6 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.019673 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.025058 | | 6 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.021470 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.025288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017364 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 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= 1.308688 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7048655455 19.1803671751 2 0.8357701921 22.7424638085 3 1.3074265850 35.5768871307 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.185987951416649 @@ 3 2 -105.055083304820499 @@ 3 3 -104.583426911923240 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0563 % Double Excitation Contribution : 3.9437 % ||T1||/||T2|| : 4.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.973887 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044862 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.054367 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044326 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079429 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.048118 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7026 % Double Excitation Contribution : 4.2974 % ||T1||/||T2|| : 4.7191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.973914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 | | 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.051907 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.081844 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.043041 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.051952 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042574 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.049913 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.042153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4728 % Double Excitation Contribution : 6.5272 % ||T1||/||T2|| : 3.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.947021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.054018 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.095492 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.082772 | | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.070649 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.077974 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.054455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193363 Printed all double excitations greater than 0.051097 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= 1.307427 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.704865 19.180351 2 0.835769 22.742437 3 1.307427 35.576894 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.583426655741007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0563 % Double Excitation Contribution : 3.9437 % ||T1||/||T2|| : 4.9353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.973887 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041235 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044862 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.054367 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044326 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.079429 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.048118 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.059555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.196017 Printed all double excitations greater than 0.039717 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7424 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7026 % Double Excitation Contribution : 4.2974 % ||T1||/||T2|| : 4.7191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.973914 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.054306 | | 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.051907 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.081844 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.043041 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048605 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.051952 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042574 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.049913 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.042153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.195655 Printed all double excitations greater than 0.041460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4728 % Double Excitation Contribution : 6.5272 % ||T1||/||T2|| : 3.7842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.947021 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | 0.054018 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | -0.095492 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | 0.082772 | | 3 5 1 5 | 1 3 3 2 | 5 28 | 491 | -0.086706 | | 1 5 3 5 | 1 2 1 2 | 8 27 | 476 | 0.070649 | | 5 5 3 1 | 4 6 1 2 | 14 12 | 954 | 0.077974 | | 8 6 2 2 | 1 1 1 1 | 10 19 | 1090 | 0.054455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.193363 Printed all double excitations greater than 0.051097 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= 0.835769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.704752 19.177283 2 0.835587 22.737483 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= 0.835587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.704752 19.177281 2 0.835587 22.737480 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.055266454874825 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1147 % Double Excitation Contribution : 3.8853 % ||T1||/||T2|| : 4.9737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.974210 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041133 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044394 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.053613 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044137 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.078471 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.047943 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.196076 Printed all double excitations greater than 0.039422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7784 % Double Excitation Contribution : 4.2216 % ||T1||/||T2|| : 4.7631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.974333 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | 150 | 0.053502 | | 1 1 3 1 | 2 3 1 2 | 9 8 | 135 | -0.051327 | | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.080882 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | 0.042472 | | 7 1 1 5 | 3 4 1 2 | 3 33 | 1363 | -0.048180 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.051318 | | 5 1 3 5 | 2 3 1 2 | 12 32 | 1352 | -0.042402 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.049358 | | 5 1 3 5 | 5 3 1 2 | 15 32 | 1355 | -0.042001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195733 Printed all double excitations greater than 0.041093 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.704752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.704728 19.176628 Converged root to diff. 0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.186125360987205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 19.1766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1282 % Double Excitation Contribution : 3.8718 % ||T1||/||T2|| : 4.9828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.974283 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 2 3 3 2 | 6 28 | 492 | 0.041106 | | 1 5 3 5 | 2 2 1 2 | 9 27 | 477 | -0.044283 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.053442 | | 7 5 1 1 | 1 6 2 2 | 4 12 | 944 | -0.044091 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.078249 | | 7 5 1 1 | 1 6 3 2 | 7 12 | 947 | -0.047899 | | 5 5 3 1 | 5 6 1 2 | 15 12 | 955 | -0.058824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196090 Printed all double excitations greater than 0.039354 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 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= 1.294656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6055770705 16.4785903343 2 0.8113142681 22.0769842645 3 1.2937844063 35.2056645634 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.285276426414839 @@ 3 2 -105.079539228815349 @@ 3 3 -104.597069090670800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2323 % Double Excitation Contribution (+/-): 0.1346 % / 0.6331 % ||T1||/||T2|| : 11.3691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.976258 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 | | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018435 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025483 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021586 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019767 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8058 % Double Excitation Contribution (+/-): 0.2546 % / 0.9396 % ||T1||/||T2|| : 9.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.983305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 | | 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.026200 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026624 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.027021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3873 % Double Excitation Contribution (+/-): 0.2411 % / 1.3716 % ||T1||/||T2|| : 7.8107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.938683 | | 7 5 | 2 2 | 17 | | 0.280347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026338 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.037506 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.044750 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.050731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025399 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= 1.293784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605576 16.478568 2 0.811313 22.076950 3 1.293784 35.205641 Converged root to diff. 0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -104.597069955496522 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2323 % Double Excitation Contribution (+/-): 0.1346 % / 0.6331 % ||T1||/||T2|| : 11.3691 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.976258 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017764 | | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018435 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025483 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021586 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019767 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025627 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.199231 Printed all double excitations greater than 0.017524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8058 % Double Excitation Contribution (+/-): 0.2546 % / 0.9396 % ||T1||/||T2|| : 9.0960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.983305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.027225 | | 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.026200 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028426 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026624 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.027021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198802 Printed all double excitations greater than 0.021856 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.2056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3873 % Double Excitation Contribution (+/-): 0.2411 % / 1.3716 % ||T1||/||T2|| : 7.8107 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.938683 | | 7 5 | 2 2 | 17 | | 0.280347 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | -0.026338 | | 1 1 3 1 | 5 3 1 3 | 12 13 | (-) 228 | 0.037506 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | -0.044750 | | 1 5 3 5 | 1 2 1 2 | 8 27 | (-) 476 | 0.050731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025399 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= 0.811313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605425 16.474464 2 0.811161 22.072812 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= 0.811161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605425 16.474461 2 0.811161 22.072808 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.079692710836625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2426 % Double Excitation Contribution (+/-): 0.1327 % / 0.6247 % ||T1||/||T2|| : 11.4466 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.976339 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017521 | | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018215 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025173 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021503 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019697 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199241 Printed all double excitations greater than 0.017406 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.0728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8279 % Double Excitation Contribution (+/-): 0.2494 % / 0.9227 % ||T1||/||T2|| : 9.1823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.983374 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 3 2 | 6 9 | (-) 150 | -0.026792 | | 1 1 3 1 | 2 3 1 2 | 9 8 | (-) 135 | 0.025856 | | 7 1 1 5 | 3 4 1 2 | 3 33 | (-) 1363 | 0.028200 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.026305 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.026727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198824 Printed all double excitations greater than 0.021653 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.605425 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.605380 16.473224 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.285473627729047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.4732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2463 % Double Excitation Contribution (+/-): 0.1321 % / 0.6216 % ||T1||/||T2|| : 11.4748 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.976375 | +-----------------------------------------------------------------------------+ | 3 5 1 5 | 1 3 3 2 | 5 28 | (-) 491 | -0.017433 | | 1 5 3 5 | 2 2 1 2 | 9 27 | (-) 477 | 0.018147 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.025058 | | 7 5 1 1 | 1 6 2 2 | 4 12 | (-) 944 | 0.021470 | | 7 5 1 1 | 1 6 3 2 | 7 12 | (-) 947 | 0.019673 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.025288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199245 Printed all double excitations greater than 0.017364 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 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= 1.340673 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1982852878 32.6070013586 2 1.2038648995 32.7588303170 3 1.2670881825 34.4792233625 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.692568209152469 @@ 4 2 -104.686988597427884 @@ 4 3 -104.623765314400345 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.6070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9826 % Double Excitation Contribution : 4.0174 % ||T1||/||T2|| : 4.8879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.692737 | | 3 2 | 1 1 | 4 | | 0.692737 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042084 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040874 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043716 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041991 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041991 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040874 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042084 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.195941 Printed all double excitations greater than 0.040087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7709 % Double Excitation Contribution : 4.2291 % ||T1||/||T2|| : 4.7588 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.691991 | | 3 2 | 1 1 | 4 | | 0.691991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.044011 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.042228 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.042228 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.044011 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.045385 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.195725 Printed all double excitations greater than 0.041130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4485 % Double Excitation Contribution : 99.5515 % ||T1||/||T2|| : 0.0671 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.052637 | | 8 5 | 1 2 | 9 | | 0.039366 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.739999 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.599222 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.013394 Printed all double excitations greater than 0.199551 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= 1.267088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.198286 32.607013 2 1.203866 32.758874 3 1.268581 34.519851 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= 1.268581 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.198286 32.607025 2 1.203867 32.758886 3 1.268551 34.519041 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.622302055429955 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.6070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9970 % Double Excitation Contribution : 4.0030 % ||T1||/||T2|| : 4.8971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.692789 | | 3 2 | 1 1 | 4 | | 0.692789 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.042016 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040801 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043604 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041877 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041877 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040801 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.042016 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195956 Printed all double excitations greater than 0.040015 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7877 % Double Excitation Contribution : 4.2123 % ||T1||/||T2|| : 4.7687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.692051 | | 3 2 | 1 1 | 4 | | 0.692051 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043898 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.042118 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.042118 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.043898 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.045154 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.045154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195742 Printed all double excitations greater than 0.041048 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.5190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4508 % Double Excitation Contribution : 99.5492 % ||T1||/||T2|| : 0.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.052827 | | 8 5 | 1 2 | 9 | | 0.039450 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.740153 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.598704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.013429 Printed all double excitations greater than 0.199549 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= 1.203867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.198287 32.607053 2 1.203868 32.758902 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.686985963961732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.6071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0091 % Double Excitation Contribution : 3.9909 % ||T1||/||T2|| : 4.9048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.692832 | | 3 2 | 1 1 | 4 | | 0.692832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.041967 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040753 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043511 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041790 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041790 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040753 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.041967 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195969 Printed all double excitations greater than 0.039954 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.7589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8016 % Double Excitation Contribution : 4.1984 % ||T1||/||T2|| : 4.7769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.692101 | | 3 2 | 1 1 | 4 | | 0.692101 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043810 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.042031 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | 0.042031 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | -0.043810 | | 3 6 5 1 | 1 1 2 3 | 19 7 | 742 | -0.044953 | | 7 2 1 5 | 1 1 3 2 | 7 19 | 970 | 0.044953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.195757 Printed all double excitations greater than 0.040980 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.198287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.198286 32.607010 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.692567873644748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.6070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0091 % Double Excitation Contribution : 3.9909 % ||T1||/||T2|| : 4.9048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.692832 | | 3 2 | 1 1 | 4 | | 0.692832 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 3 1 3 | 1 13 | 433 | 0.041967 | | 4 1 1 1 | 1 3 3 3 | 3 13 | 435 | 0.040753 | | 4 1 1 1 | 1 4 2 3 | 2 14 | 443 | 0.043511 | | 3 1 2 1 | 2 2 1 3 | 5 12 | 428 | -0.041790 | | 3 3 2 3 | 1 2 1 1 | 4 19 | 490 | -0.041790 | | 8 3 5 3 | 1 2 2 1 | 9 19 | 495 | 0.040753 | | 4 5 1 5 | 1 1 2 1 | 2 20 | 497 | 0.041967 | | 4 5 1 5 | 1 2 1 1 | 1 21 | 505 | 0.043511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.195969 Printed all double excitations greater than 0.039954 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 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= 1.312721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.1803697500 32.1194947770 2 1.2055978054 32.8059850857 3 1.2391500866 33.7189890998 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -104.710483746922975 @@ 4 2 -104.685255691510420 @@ 4 3 -104.651703410339465 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8280 % Double Excitation Contribution (+/-): 0.2318 % / 0.9402 % ||T1||/||T2|| : 9.1826 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702842 | | 3 2 | 1 1 | 4 | | 0.702842 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022472 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021652 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6753 % Double Excitation Contribution (+/-): 0.2426 % / 1.0821 % ||T1||/||T2|| : 8.6307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.702404 | | 3 2 | 1 1 | 4 | | 0.702404 | +-----------------------------------------------------------------------------+ | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.023501 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.023501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198671 Printed all double excitations greater than 0.023019 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0823 % Double Excitation Contribution (+/-): 2.0035 % / 97.9142 % ||T1||/||T2|| : 0.0287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.020251 | | 3 2 | 1 1 | 4 | | 0.020251 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.727365 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.592448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9385 Printed all single excitations greater than 0.005737 Printed all double excitations greater than 0.199918 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= 1.239150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.180363 32.119299 2 1.205601 32.806076 3 1.240625 33.759116 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= 1.240625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.180364 32.119340 2 1.205603 32.806117 3 1.240596 33.758331 Converged root to diff. 0.000029 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -104.650257622651196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8324 % Double Excitation Contribution (+/-): 0.2309 % / 0.9367 % ||T1||/||T2|| : 9.2005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702858 | | 3 2 | 1 1 | 4 | | 0.702858 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022422 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198829 Printed all double excitations greater than 0.021611 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6811 % Double Excitation Contribution (+/-): 0.2415 % / 1.0773 % ||T1||/||T2|| : 8.6500 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.702425 | | 3 2 | 1 1 | 4 | | 0.702425 | +-----------------------------------------------------------------------------+ | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.023368 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.023368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198677 Printed all double excitations greater than 0.022968 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0790 % Double Excitation Contribution (+/-): 2.0124 % / 97.9086 % ||T1||/||T2|| : 0.0281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.019846 | | 3 2 | 1 1 | 4 | | 0.019846 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.727506 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.591812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9382 Printed all single excitations greater than 0.005623 Printed all double excitations greater than 0.199921 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= 1.205603 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.180360 32.119243 2 1.205604 32.806164 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -104.685249131319779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8341 % Double Excitation Contribution (+/-): 0.2305 % / 0.9354 % ||T1||/||T2|| : 9.2072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702864 | | 3 2 | 1 1 | 4 | | 0.702864 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022404 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198831 Printed all double excitations greater than 0.021595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 32.8062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6832 % Double Excitation Contribution (+/-): 0.2411 % / 1.0757 % ||T1||/||T2|| : 8.6568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.702432 | | 3 2 | 1 1 | 4 | | 0.702432 | +-----------------------------------------------------------------------------+ | 3 6 5 1 | 1 1 2 3 | 19 7 | (-) 742 | -0.023336 | | 7 2 1 5 | 1 1 3 2 | 7 19 | (-) 970 | -0.023336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198679 Printed all double excitations greater than 0.022950 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.180360 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.180360 32.119242 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -104.710493033118368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 32.1192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8359 % Double Excitation Contribution (+/-): 0.2301 % / 0.9339 % ||T1||/||T2|| : 9.2144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.702870 | | 3 2 | 1 1 | 4 | | 0.702870 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 4 2 3 | 2 14 | (-) 443 | -0.022382 | | 4 5 1 5 | 1 2 1 1 | 1 21 | (-) 505 | -0.022382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198833 Printed all double excitations greater than 0.021578 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 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= 1.014741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8348274811 22.7168113374 2 0.9296949104 25.2982854050 3 1.0149907679 27.6193037542 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.056026015815632 @@ 5 2 -104.961158586518550 @@ 5 3 -104.875862729046275 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2201 % Double Excitation Contribution : 4.7799 % ||T1||/||T2|| : 4.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.427026 | | 5 1 | 1 3 | 13 | | 0.870294 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.098302 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107803 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046628 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044874 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195162 Printed all double excitations greater than 0.043726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8153 % Double Excitation Contribution : 5.1847 % ||T1||/||T2|| : 4.2764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.880233 | | 5 1 | 1 3 | 13 | | 0.409858 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.058044 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.047149 | | 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.045879 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.058044 | | 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.045879 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.099648 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.055877 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.047149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194746 Printed all double excitations greater than 0.045540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9736 % Double Excitation Contribution : 5.0264 % ||T1||/||T2|| : 4.3469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.895474 | | 6 2 | 1 1 | 19 | | 0.264960 | | 7 3 | 1 1 | 22 | | 0.264960 | +-----------------------------------------------------------------------------+ | 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.086266 | | 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.077920 | | 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.077920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194909 Printed all double excitations greater than 0.044839 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= 1.014991 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834828 22.716814 2 0.929695 25.298288 3 1.014991 27.619305 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -104.875862700422829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2201 % Double Excitation Contribution : 4.7799 % ||T1||/||T2|| : 4.4633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.427027 | | 5 1 | 1 3 | 13 | | 0.870294 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.098302 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107803 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046628 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044874 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195162 Printed all double excitations greater than 0.043726 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2983 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8153 % Double Excitation Contribution : 5.1847 % ||T1||/||T2|| : 4.2764 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.880233 | | 5 1 | 1 3 | 13 | | 0.409859 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.058044 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.047149 | | 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.045879 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.058044 | | 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.045879 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.099648 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.055877 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.047149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.194746 Printed all double excitations greater than 0.045540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9736 % Double Excitation Contribution : 5.0264 % ||T1||/||T2|| : 4.3469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.895474 | | 6 2 | 1 1 | 19 | | 0.264960 | | 7 3 | 1 1 | 22 | | 0.264960 | +-----------------------------------------------------------------------------+ | 7 5 3 5 | 3 3 1 2 | 24 28 | 942 | -0.086266 | | 2 6 5 5 | 2 2 2 2 | 20 17 | 1394 | 0.077920 | | 3 7 5 5 | 2 2 2 2 | 20 17 | 1754 | 0.077920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194909 Printed all double excitations greater than 0.044839 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= 0.929695 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834823 22.716699 2 0.929703 25.298510 Converged root to diff. -0.000008 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.961150340171841 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2340 % Double Excitation Contribution : 4.7660 % ||T1||/||T2|| : 4.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.427056 | | 5 1 | 1 3 | 13 | | 0.870359 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.098125 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107573 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046648 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044838 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043662 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8352 % Double Excitation Contribution : 5.1648 % ||T1||/||T2|| : 4.2851 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.880302 | | 5 1 | 1 3 | 13 | | 0.409952 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 1 1 | 25 17 | 569 | 0.057892 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.047006 | | 7 3 3 3 | 1 1 1 1 | 22 18 | 600 | -0.045839 | | 5 5 1 5 | 4 1 3 1 | 16 20 | 662 | 0.057892 | | 5 5 1 5 | 1 2 3 1 | 13 21 | 693 | -0.045839 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | 0.099425 | | 7 5 3 5 | 2 3 1 2 | 23 28 | 941 | -0.055763 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.047006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.194767 Printed all double excitations greater than 0.045452 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.834823 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.834819 22.716579 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -105.056034549468194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2487 % Double Excitation Contribution : 4.7513 % ||T1||/||T2|| : 4.4774 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.427010 | | 5 1 | 1 3 | 13 | | 0.870465 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | -0.097939 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.107331 | | 5 5 1 5 | 1 3 2 2 | 7 28 | 925 | -0.046660 | | 5 5 1 5 | 4 4 1 2 | 4 29 | 956 | -0.044804 | | 1 5 5 5 | 2 2 1 2 | 26 27 | 910 | 0.052281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.195191 Printed all double excitations greater than 0.043595 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 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= 0.973528 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.7562480880 20.5785572796 2 0.9171640407 24.9573030953 3 0.9746819824 26.5224459050 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -105.134605408957952 @@ 5 2 -104.973689456213066 @@ 5 3 -104.916171514546249 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3952 % Double Excitation Contribution (+/-): 0.1142 % / 0.4906 % ||T1||/||T2|| : 12.8198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.591583 | | 5 1 | 1 3 | 13 | | 0.772047 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017985 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017442 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015744 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015744 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017846 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016144 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2713 % Double Excitation Contribution (+/-): 0.3631 % / 1.3656 % ||T1||/||T2|| : 7.5397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.793472 | | 5 1 | 1 3 | 13 | | 0.591118 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.034094 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028033 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.027911 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028230 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.027911 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028230 | | 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8811 % Double Excitation Contribution (+/-): 0.1896 % / 0.9293 % ||T1||/||T2|| : 9.4005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.841703 | | 6 2 | 1 1 | 19 | | -0.333148 | | 7 3 | 1 1 | 22 | | -0.333148 | +-----------------------------------------------------------------------------+ | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.021793 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.021793 | | 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.023644 | | 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.023644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021156 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= 0.974682 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756249 20.578586 2 0.917166 24.957361 3 0.974683 26.522476 Converged root to diff. -0.000001 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -104.916170420754526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3952 % Double Excitation Contribution (+/-): 0.1142 % / 0.4906 % ||T1||/||T2|| : 12.8198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.591586 | | 5 1 | 1 3 | 13 | | 0.772044 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017985 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017442 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015744 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015744 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017846 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016144 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015554 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2713 % Double Excitation Contribution (+/-): 0.3631 % / 1.3656 % ||T1||/||T2|| : 7.5397 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.793470 | | 5 1 | 1 3 | 13 | | 0.591121 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.034094 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.028033 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.027911 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028230 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.027911 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028230 | | 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026296 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5225 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8811 % Double Excitation Contribution (+/-): 0.1896 % / 0.9293 % ||T1||/||T2|| : 9.4005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 2 | 31 | | 0.841703 | | 6 2 | 1 1 | 19 | | -0.333148 | | 7 3 | 1 1 | 22 | | -0.333148 | +-----------------------------------------------------------------------------+ | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.021793 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.021793 | | 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.023644 | | 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.023644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.198878 Printed all double excitations greater than 0.021156 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= 0.917166 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756223 20.577881 2 0.917160 24.957185 Converged root to diff. 0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -104.973693806513168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3962 % Double Excitation Contribution (+/-): 0.1139 % / 0.4898 % ||T1||/||T2|| : 12.8307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.591557 | | 5 1 | 1 3 | 13 | | 0.772080 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017952 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017423 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015721 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015721 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017817 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016119 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199395 Printed all double excitations greater than 0.015540 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.9572 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2756 % Double Excitation Contribution (+/-): 0.3621 % / 1.3623 % ||T1||/||T2|| : 7.5492 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | 0.793481 | | 5 1 | 1 3 | 13 | | 0.591141 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.034045 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.027978 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.027865 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.028182 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.027865 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.028182 | | 1 5 5 5 | 2 2 1 2 | 26 27 | (-) 910 | 0.035652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9927 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026263 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.756223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.756162 20.576224 Converged root to diff. 0.000061 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -105.134691166031089 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 20.5762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3995 % Double Excitation Contribution (+/-): 0.1132 % / 0.4873 % ||T1||/||T2|| : 12.8658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 2 | 30 | | -0.591480 | | 5 1 | 1 3 | 13 | | 0.772180 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | (-) 383 | 0.017843 | | 5 1 1 1 | 4 2 2 3 | 10 12 | (-) 384 | 0.017359 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.015650 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.015650 | | 7 1 3 1 | 3 2 1 3 | 24 12 | (-) 398 | -0.017708 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.016044 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.016044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.199399 Printed all double excitations greater than 0.015498 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 1.246366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6861773957 18.6718367516 2 0.8074510137 21.9718597645 3 1.2456078865 33.8947147739 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.204676101186152 @@ 6 2 -105.083402483224162 @@ 6 3 -104.645245610445613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8067 % Double Excitation Contribution : 4.1933 % ||T1||/||T2|| : 4.7799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.960775 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045162 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.071682 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049816 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041461 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050453 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.062401 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3177 % Double Excitation Contribution : 3.6823 % ||T1||/||T2|| : 5.1144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.971865 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.041724 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.050259 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.051143 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.042129 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 | | 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.042973 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9886 % Double Excitation Contribution : 6.0114 % ||T1||/||T2|| : 3.9541 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 | 10 | | 0.962723 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.072264 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.091283 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.055867 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.106831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193895 Printed all double excitations greater than 0.049036 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= 1.245608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686177 18.671818 2 0.807451 21.971854 3 1.245608 33.894707 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -104.645245879235034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8067 % Double Excitation Contribution : 4.1933 % ||T1||/||T2|| : 4.7799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.960775 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045162 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.071682 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049816 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041461 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.050453 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.062401 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3177 % Double Excitation Contribution : 3.6823 % ||T1||/||T2|| : 5.1144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.971865 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.041724 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.050259 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.051143 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.042129 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 | | 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.042973 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.054155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9886 % Double Excitation Contribution : 6.0114 % ||T1||/||T2|| : 3.9541 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 | 10 | | 0.962723 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.072264 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | -0.091283 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.055867 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | 0.106831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193895 Printed all double excitations greater than 0.049036 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= 0.807451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685967 18.666125 2 0.807417 21.970942 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.083436196402545 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8761 % Double Excitation Contribution : 4.1239 % ||T1||/||T2|| : 4.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.961122 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.045012 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.070942 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049221 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041309 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059985 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.049587 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.061471 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3673 % Double Excitation Contribution : 3.6327 % ||T1||/||T2|| : 5.1505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.972140 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | 347 | -0.041587 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.049748 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.050577 | | 1 4 5 3 | 3 1 1 1 | 27 12 | 401 | -0.041976 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070860 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041571 | | 6 5 1 5 | 1 5 2 2 | 4 30 | 1196 | 0.042549 | | 5 5 2 5 | 1 4 1 2 | 10 29 | 1182 | -0.053645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038119 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685922 18.664892 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -105.204931302951223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8921 % Double Excitation Contribution : 4.1079 % ||T1||/||T2|| : 4.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.961208 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | 358 | -0.044978 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.070773 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.049084 | | 5 6 1 5 | 4 1 1 1 | 4 13 | 412 | -0.041272 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059875 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.049399 | | 2 1 5 1 | 1 5 1 2 | 17 10 | 809 | -0.061267 | | 2 1 5 1 | 2 5 1 2 | 18 10 | 810 | -0.046191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040536 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 1.232471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6300787436 17.1453147737 2 0.7970216825 21.6880632270 3 1.2323304018 33.5334160379 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -105.260774753356259 @@ 6 2 -105.093831814390313 @@ 6 3 -104.658523095088313 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0555 % Double Excitation Contribution (+/-): 0.1923 % / 0.7522 % ||T1||/||T2|| : 10.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.968327 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019955 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.026113 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021739 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021540 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023736 | | 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.020019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0410 % Double Excitation Contribution (+/-): 0.1551 % / 0.8039 % ||T1||/||T2|| : 10.1624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.981532 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020983 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026153 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.025909 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021161 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3025 % Double Excitation Contribution (+/-): 0.3253 % / 1.3722 % ||T1||/||T2|| : 7.6098 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 | 10 | | 0.979955 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.044159 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.032679 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.047724 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029574 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.039565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026058 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= 1.232330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630079 17.145309 2 0.797022 21.688060 3 1.232330 33.533410 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -104.658523334459090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0555 % Double Excitation Contribution (+/-): 0.1923 % / 0.7522 % ||T1||/||T2|| : 10.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.968327 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019955 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.026113 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021739 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021540 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023736 | | 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.020019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0410 % Double Excitation Contribution (+/-): 0.1551 % / 0.8039 % ||T1||/||T2|| : 10.1624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.981532 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020983 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.026153 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.025909 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021161 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3025 % Double Excitation Contribution (+/-): 0.3253 % / 1.3722 % ||T1||/||T2|| : 7.6098 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 | 10 | | 0.979955 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.044159 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (+) 902 | -0.032679 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | 0.047724 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | -0.029574 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | -0.039565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026058 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= 0.797022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629889 17.140144 2 0.796977 21.686857 Converged root to diff. 0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -105.093876145627277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0707 % Double Excitation Contribution (+/-): 0.1890 % / 0.7404 % ||T1||/||T2|| : 10.3249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.968459 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019895 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.025829 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021666 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024542 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021167 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023401 | | 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0537 % Double Excitation Contribution (+/-): 0.1529 % / 0.7934 % ||T1||/||T2|| : 10.2310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.981553 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 2 1 | 7 11 | (-) 347 | -0.020919 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.025901 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.025638 | | 1 4 5 3 | 3 1 1 1 | 27 12 | (-) 401 | -0.021088 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022885 | | 5 5 2 5 | 1 4 1 2 | 10 29 | (-) 1182 | 0.032082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019456 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.629889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629832 17.138600 Converged root to diff. 0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -105.261021505257773 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0755 % Double Excitation Contribution (+/-): 0.1879 % / 0.7367 % ||T1||/||T2|| : 10.3520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.968500 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 5 3 1 | 18 11 | (-) 358 | -0.019875 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.025741 | | 5 6 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.021641 | | 5 6 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024483 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | -0.021051 | | 2 1 5 1 | 1 5 1 2 | 17 10 | (-) 809 | 0.023297 | | 2 1 5 1 | 2 5 1 2 | 18 10 | (-) 810 | 0.019730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019230 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 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= 1.246366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6861773957 18.6718367517 2 0.8074510137 21.9718597644 3 1.2456078865 33.8947147735 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.204676101179544 @@ 7 2 -105.083402483227516 @@ 7 3 -104.645245610458815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8067 % Double Excitation Contribution : 4.1933 % ||T1||/||T2|| : 4.7799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.960775 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041461 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.071682 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049816 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045162 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050453 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.062401 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3177 % Double Excitation Contribution : 3.6823 % ||T1||/||T2|| : 5.1144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.971865 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.042129 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.050259 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.051143 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.041724 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 | | 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.042973 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9886 % Double Excitation Contribution : 6.0114 % ||T1||/||T2|| : 3.9541 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 | 11 | | 0.962723 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.072264 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.091283 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.055867 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.106831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193895 Printed all double excitations greater than 0.049036 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= 1.245608 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.686177 18.671818 2 0.807451 21.971854 3 1.245608 33.894707 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -104.645245879248137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8067 % Double Excitation Contribution : 4.1933 % ||T1||/||T2|| : 4.7799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.960775 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041461 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.071682 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049816 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045162 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.060450 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.050453 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.062401 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195762 Printed all double excitations greater than 0.040955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3177 % Double Excitation Contribution : 3.6823 % ||T1||/||T2|| : 5.1144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.971865 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.042129 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.050259 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.051143 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.041724 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.071519 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041932 | | 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.042973 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.054155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196283 Printed all double excitations greater than 0.038379 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.8947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9886 % Double Excitation Contribution : 6.0114 % ||T1||/||T2|| : 3.9541 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 | 11 | | 0.962723 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.067903 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.072264 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | -0.091283 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.055867 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | 0.106831 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.193895 Printed all double excitations greater than 0.049036 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= 0.807451 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685967 18.666125 2 0.807417 21.970942 Converged root to diff. 0.000034 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.083436196404364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8761 % Double Excitation Contribution : 4.1239 % ||T1||/||T2|| : 4.8217 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.961122 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041309 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.070942 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049221 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.045012 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059985 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.049587 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.061471 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195833 Printed all double excitations greater than 0.040615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.9709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3673 % Double Excitation Contribution : 3.6327 % ||T1||/||T2|| : 5.1505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.972140 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | 347 | -0.041976 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.049748 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.050577 | | 1 1 5 3 | 3 5 1 1 | 27 12 | 401 | -0.041587 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.070860 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | 0.041571 | | 7 5 1 5 | 1 5 2 2 | 4 30 | 1376 | 0.042549 | | 8 5 2 5 | 1 4 1 2 | 10 29 | 1362 | -0.053645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196334 Printed all double excitations greater than 0.038119 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.685967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.685922 18.664892 Converged root to diff. 0.000045 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -105.204931302944914 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.6649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8921 % Double Excitation Contribution : 4.1079 % ||T1||/||T2|| : 4.8315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.961208 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | 358 | -0.041272 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.070773 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.049084 | | 5 7 1 5 | 4 1 1 1 | 4 13 | 412 | -0.044978 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.059875 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.049399 | | 3 1 5 1 | 1 5 1 2 | 17 10 | 989 | -0.061267 | | 3 1 5 1 | 2 5 1 2 | 18 10 | 990 | -0.046191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9731 Printed all single excitations greater than 0.195849 Printed all double excitations greater than 0.040536 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 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= 1.232471 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6300787436 17.1453147737 2 0.7970216825 21.6880632271 3 1.2323304018 33.5334160378 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -105.260774753357154 @@ 7 2 -105.093831814389361 @@ 7 3 -104.658523095091994 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0555 % Double Excitation Contribution (+/-): 0.1923 % / 0.7522 % ||T1||/||T2|| : 10.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.968327 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021739 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.026113 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019955 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021540 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023736 | | 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.020019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0410 % Double Excitation Contribution (+/-): 0.1551 % / 0.8039 % ||T1||/||T2|| : 10.1624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.981532 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021161 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026153 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.025909 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020983 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3025 % Double Excitation Contribution (+/-): 0.3253 % / 1.3722 % ||T1||/||T2|| : 7.6098 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 | 11 | | 0.979955 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.044159 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.032679 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.047724 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029574 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.039565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026058 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= 1.232330 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.630079 17.145309 2 0.797022 21.688060 3 1.232330 33.533410 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -104.658523334462743 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0555 % Double Excitation Contribution (+/-): 0.1923 % / 0.7522 % ||T1||/||T2|| : 10.2409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.968327 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021739 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.026113 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019955 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024735 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021540 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023736 | | 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.020019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.199053 Printed all double excitations greater than 0.019437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6881 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0410 % Double Excitation Contribution (+/-): 0.1551 % / 0.8039 % ||T1||/||T2|| : 10.1624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.981532 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021161 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.026153 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.025909 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020983 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.023136 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199039 Printed all double excitations greater than 0.019586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 33.5334 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3025 % Double Excitation Contribution (+/-): 0.3253 % / 1.3722 % ||T1||/||T2|| : 7.6098 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 | 11 | | 0.979955 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.044159 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (+) 1113 | -0.032679 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | 0.047724 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | -0.029574 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | -0.039565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198295 Printed all double excitations greater than 0.026058 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= 0.797022 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629889 17.140144 2 0.796977 21.686857 Converged root to diff. 0.000044 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -105.093876145625600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0707 % Double Excitation Contribution (+/-): 0.1890 % / 0.7404 % ||T1||/||T2|| : 10.3249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.968459 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021666 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.025829 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019895 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024542 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021167 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023401 | | 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019280 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0537 % Double Excitation Contribution (+/-): 0.1529 % / 0.7934 % ||T1||/||T2|| : 10.2310 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.981553 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 4 2 1 | 7 11 | (-) 347 | -0.021088 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.025901 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.025638 | | 1 1 5 3 | 3 5 1 1 | 27 12 | (-) 401 | -0.020919 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.022885 | | 8 5 2 5 | 1 4 1 2 | 10 29 | (-) 1362 | 0.032082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019456 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.629889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.629832 17.138600 Converged root to diff. 0.000057 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -105.261021505259777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.1386 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0755 % Double Excitation Contribution (+/-): 0.1879 % / 0.7367 % ||T1||/||T2|| : 10.3520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.968500 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 4 3 1 | 18 11 | (-) 358 | -0.021641 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.025741 | | 5 7 1 5 | 4 1 1 1 | 4 13 | (-) 412 | -0.019875 | | 5 7 1 5 | 6 2 2 2 | 12 17 | (-) 556 | -0.024483 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | -0.021051 | | 3 1 5 1 | 1 5 1 2 | 17 10 | (-) 989 | 0.023297 | | 3 1 5 1 | 2 5 1 2 | 18 10 | (-) 990 | 0.019730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.199073 Printed all double excitations greater than 0.019230 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 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= 1.449233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0465847451 28.4790196083 2 1.0497809909 28.5659938786 3 1.3731318469 37.3648182582 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.844268751780703 @@ 8 2 -104.841072506061522 @@ 8 3 -104.517721649975741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3799 % Double Excitation Contribution : 4.6201 % ||T1||/||T2|| : 4.5436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.682828 | | 7 2 | 1 1 | 4 | | 0.682828 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079922 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079922 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.044080 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.044080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195325 Printed all double excitations greater than 0.042989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0496 % Double Excitation Contribution : 2.9504 % ||T1||/||T2|| : 5.7353 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.687034 | | 7 2 | 1 1 | 4 | | -0.687034 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.043772 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038815 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036844 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036844 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043772 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197028 Printed all double excitations greater than 0.034353 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.3648 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0208 % Double Excitation Contribution : 99.9792 % ||T1||/||T2|| : 0.0144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.010154 | | 7 2 | 1 1 | 4 | | -0.010154 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.383369 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.341820 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.456740 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.383369 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.341820 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.456740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.002883 Printed all double excitations greater than 0.199979 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= 1.373132 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046593 28.479233 2 1.049742 28.564921 3 1.374835 37.411157 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= 1.374835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046593 28.479246 2 1.049743 28.564963 3 1.374801 37.410231 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -104.516052778530550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4053 % Double Excitation Contribution : 4.5947 % ||T1||/||T2|| : 4.5568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.682920 | | 7 2 | 1 1 | 4 | | 0.682920 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079486 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079486 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.043920 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.195351 Printed all double excitations greater than 0.042871 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0599 % Double Excitation Contribution : 2.9401 % ||T1||/||T2|| : 5.7457 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.687076 | | 7 2 | 1 1 | 4 | | -0.687076 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.043613 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038673 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036747 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036747 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043613 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.197038 Printed all double excitations greater than 0.034293 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.4102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0201 % Double Excitation Contribution : 99.9799 % ||T1||/||T2|| : 0.0142 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.009997 | | 7 2 | 1 1 | 4 | | -0.009997 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 4 2 1 3 | 13 6 | 419 | 0.383838 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.339420 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.458022 | | 5 2 3 1 | 3 2 1 3 | 13 6 | 779 | -0.383838 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.339420 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.458022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.002838 Printed all double excitations greater than 0.199980 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= 1.049743 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046628 28.480188 2 1.049612 28.561398 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= 1.049612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046628 28.480188 2 1.049612 28.561396 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -104.841241476321358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4982 % Double Excitation Contribution : 4.5018 % ||T1||/||T2|| : 4.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.683263 | | 7 2 | 1 1 | 4 | | 0.683263 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077893 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077893 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.043333 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0993 % Double Excitation Contribution : 2.9007 % ||T1||/||T2|| : 5.7858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.687221 | | 7 2 | 1 1 | 4 | | -0.687221 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.043006 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.038125 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.036388 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.036388 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043006 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.038125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.197078 Printed all double excitations greater than 0.034063 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046628 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.046627 28.480171 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -104.844226435085119 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4982 % Double Excitation Contribution : 4.5018 % ||T1||/||T2|| : 4.6058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.683263 | | 7 2 | 1 1 | 4 | | 0.683263 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077893 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077893 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | -0.043333 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.043333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042435 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 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= 1.335246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0205910670 27.7716956467 2 1.0427369915 28.3743169054 3 1.2596203876 34.2760143267 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -104.870262429875751 @@ 8 2 -104.848116505430127 @@ 8 3 -104.631233109285205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1582 % Double Excitation Contribution (+/-): 0.1933 % / 0.6486 % ||T1||/||T2|| : 10.8529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689181 | | 7 2 | 1 1 | 4 | | 0.689181 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021330 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018832 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021330 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018350 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5331 % Double Excitation Contribution (+/-): 0.2527 % / 1.2142 % ||T1||/||T2|| : 8.1959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.691639 | | 7 2 | 1 1 | 4 | | 0.691639 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.043310 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.043310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.198528 Printed all double excitations greater than 0.024223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.2760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8447 % Double Excitation Contribution (+/-): 0.5977 % / 97.5576 % ||T1||/||T2|| : 0.1371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.114827 | | 8 1 | 1 3 | 3 | | -0.072235 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.664205 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.664205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.027164 Printed all double excitations greater than 0.198147 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= 1.259620 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020547 27.770486 2 1.042755 28.374812 3 1.261204 34.319095 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= 1.261204 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020549 27.770547 2 1.042757 28.374862 3 1.261172 34.318232 Converged root to diff. 0.000032 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -104.629681622451983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1610 % Double Excitation Contribution (+/-): 0.1924 % / 0.6466 % ||T1||/||T2|| : 10.8712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689200 | | 7 2 | 1 1 | 4 | | 0.689200 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021272 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018786 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021272 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199159 Printed all double excitations greater than 0.018320 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5414 % Double Excitation Contribution (+/-): 0.2513 % / 1.2073 % ||T1||/||T2|| : 8.2194 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.691673 | | 7 2 | 1 1 | 4 | | 0.691673 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.043078 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.043078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198536 Printed all double excitations greater than 0.024155 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 34.3182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8579 % Double Excitation Contribution (+/-): 0.5968 % / 97.5453 % ||T1||/||T2|| : 0.1376 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.115334 | | 8 1 | 1 3 | 3 | | -0.072349 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.663981 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.663981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.027261 Printed all double excitations greater than 0.198133 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= 1.042757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020433 27.767395 2 1.042804 28.376149 Converged root to diff. -0.000047 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -104.848049159138213 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1691 % Double Excitation Contribution (+/-): 0.1900 % / 0.6409 % ||T1||/||T2|| : 10.9251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689237 | | 7 2 | 1 1 | 4 | | 0.689237 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021081 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018615 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021081 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199167 Printed all double excitations greater than 0.018230 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.3761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5630 % Double Excitation Contribution (+/-): 0.2478 % / 1.1892 % ||T1||/||T2|| : 8.2818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | -0.691755 | | 7 2 | 1 1 | 4 | | 0.691755 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.042451 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.042451 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.198558 Printed all double excitations greater than 0.023975 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.020433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.020426 27.767211 Converged root to diff. 0.000007 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -104.870427247477636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.7672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1699 % Double Excitation Contribution (+/-): 0.1898 % / 0.6403 % ||T1||/||T2|| : 10.9300 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689239 | | 7 2 | 1 1 | 4 | | 0.689239 | +-----------------------------------------------------------------------------+ | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | 0.021066 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | -0.018601 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | 0.021066 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | -0.018601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.199168 Printed all double excitations greater than 0.018222 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.6634351912 Total MP2 energy: -105.8717130654 Total CC2 energy: -105.8723745595 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8564735 | 23.30583 | 187974.206 | 97.64 | | ^1Ag | 2 | 0.9581036 | 26.07133 | 210279.441 | 97.06 | | ^1Ag | 3 | 1.0731117 | 29.20086 | 235520.797 | 97.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7441811 | 20.25020 | 163328.875 | 99.65 | | ^3Ag | 2 | 0.9278819 | 25.24895 | 203646.528 | 98.83 | | ^3Ag | 3 | 1.0012192 | 27.24456 | 219742.207 | 99.17 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7081408 | 19.26949 | 155418.944 | 97.72 | | ^1B3u | 2 | 0.8427318 | 22.93190 | 184958.252 | 97.56 | | ^1B3u | 3 | 1.3198018 | 35.91363 | 289663.006 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6055861 | 16.47884 | 132910.777 | 99.50 | | ^3B3u | 2 | 0.8172073 | 22.23734 | 179356.278 | 99.28 | | ^3B3u | 3 | 1.3039277 | 35.48168 | 286179.038 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7081408 | 19.26949 | 155418.944 | 97.72 | | ^1B2u | 2 | 0.8427318 | 22.93190 | 184958.252 | 97.56 | | ^1B2u | 3 | 1.3198018 | 35.91363 | 289663.006 | 97.26 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6055861 | 16.47884 | 132910.777 | 99.50 | | ^3B2u | 2 | 0.8172073 | 22.23734 | 179356.278 | 99.28 | | ^3B2u | 3 | 1.3039277 | 35.48168 | 286179.038 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.2087876 | 32.89279 | 265298.220 | 97.92 | | ^1B1g | 2 | 1.2159451 | 33.08755 | 266869.092 | 98.00 | | ^1B1g | 3 | 1.7512027 | 47.65265 | 384344.558 | 97.74 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1905976 | 32.39781 | 261305.969 | 99.40 | | ^3B1g | 2 | 1.2177272 | 33.13604 | 267260.234 | 99.34 | | ^3B1g | 3 | 1.7370368 | 47.26718 | 381235.516 | 99.47 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8411637 | 22.88923 | 184614.084 | 97.30 | | ^1B1u | 2 | 0.9312744 | 25.34127 | 204391.111 | 96.87 | | ^1B1u | 3 | 1.0217241 | 27.80253 | 224242.526 | 97.43 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7567834 | 20.59312 | 166094.748 | 99.63 | | ^3B1u | 2 | 0.9183658 | 24.99000 | 201557.990 | 98.81 | | ^3B1u | 3 | 0.9790747 | 26.64198 | 214882.057 | 99.34 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6888416 | 18.74433 | 151183.265 | 97.47 | | ^1B2g | 2 | 0.8116123 | 22.08510 | 178128.319 | 97.93 | | ^1B2g | 3 | 1.2547932 | 34.14466 | 275395.282 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6311597 | 17.17473 | 138523.531 | 99.37 | | ^3B2g | 2 | 0.8004875 | 21.78237 | 175686.687 | 99.42 | | ^3B2g | 3 | 1.2393395 | 33.72414 | 272003.580 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6888416 | 18.74433 | 151183.265 | 97.47 | | ^1B3g | 2 | 0.8116123 | 22.08510 | 178128.319 | 97.93 | | ^1B3g | 3 | 1.2547932 | 34.14466 | 275395.282 | 96.88 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6311597 | 17.17473 | 138523.531 | 99.37 | | ^3B3g | 2 | 0.8004875 | 21.78237 | 175686.687 | 99.42 | | ^3B3g | 3 | 1.2393395 | 33.72414 | 272003.580 | 99.03 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0522684 | 28.63368 | 230946.209 | 98.11 | | ^1Au | 2 | 1.0540572 | 28.68235 | 231338.804 | 97.81 | | ^1Au | 3 | 1.7498411 | 47.61560 | 384045.728 | 97.82 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0221131 | 27.81311 | 224327.894 | 99.43 | | ^3Au | 2 | 1.0515184 | 28.61327 | 230781.614 | 99.28 | | ^3Au | 3 | 1.7106663 | 46.54960 | 375447.843 | 99.43 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.0159010503 2 ^1Ag -104.9142709215 3 ^1Ag -104.7992628372 1 ^3Ag -105.1281934435 2 ^3Ag -104.9444926971 3 ^3Ag -104.8711553864 1 ^1B3u -105.1642337386 2 ^1B3u -105.0296427468 3 ^1B3u -104.5525727829 1 ^3B3u -105.2667884973 2 ^3B3u -105.0551672214 3 ^3B3u -104.5684469081 1 ^1B2u -105.1642337386 2 ^1B2u -105.0296427468 3 ^1B2u -104.5525727830 1 ^3B2u -105.2667884971 2 ^3B2u -105.0551672214 3 ^3B2u -104.5684469082 1 ^1B1g -104.6635869147 2 ^1B1g -104.6564294976 3 ^1B1g -104.1211718862 1 ^3B1g -104.6817769516 2 ^3B1g -104.6546473203 3 ^3B1g -104.1353377220 1 ^1B1u -105.0312108941 2 ^1B1u -104.9411001279 3 ^1B1u -104.8506504217 1 ^3B1u -105.1155911964 2 ^3B1u -104.9540087776 3 ^3B1u -104.8932998580 1 ^1B2g -105.1835329144 2 ^1B2g -105.0607622104 3 ^1B2g -104.6175813156 1 ^3B2g -105.2412149047 2 ^3B2g -105.0718871058 3 ^3B2g -104.6330350468 1 ^1B3g -105.1835329143 2 ^1B3g -105.0607622104 3 ^1B3g -104.6175813158 1 ^3B3g -105.2412149046 2 ^3B3g -105.0718871058 3 ^3B3g -104.6330350469 1 ^1Au -104.8201061951 2 ^1Au -104.8183174038 3 ^1Au -104.1225334537 1 ^3Au -104.8502614584 2 ^3Au -104.8208561454 3 ^3Au -104.1617082996 Total SCF energy: -105.6634351912 Total RSTAR energy: -105.8723745595 Total CCSD energy: -105.8871427937 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8512317 | 23.16319 | 186823.752 | 96.46 | | ^1Ag | 2 | 0.9524945 | 25.91869 | 209048.376 | 95.91 | | ^1Ag | 3 | 1.0639930 | 28.95272 | 233519.465 | 96.05 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7429035 | 20.21543 | 163048.476 | 99.49 | | ^3Ag | 2 | 0.9254326 | 25.18230 | 203108.984 | 98.58 | | ^3Ag | 3 | 0.9939552 | 27.04690 | 218147.940 | 98.78 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7037970 | 19.15129 | 154465.575 | 96.53 | | ^1B3u | 2 | 0.8344064 | 22.70535 | 183131.046 | 96.28 | | ^1B3u | 3 | 1.3086875 | 35.61120 | 287223.709 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6040384 | 16.43672 | 132571.109 | 99.31 | | ^3B3u | 2 | 0.8098924 | 22.03829 | 177750.842 | 98.97 | | ^3B3u | 3 | 1.2946565 | 35.22940 | 284144.253 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7037970 | 19.15129 | 154465.575 | 96.53 | | ^1B2u | 2 | 0.8344064 | 22.70535 | 183131.046 | 96.28 | | ^1B2u | 3 | 1.3086875 | 35.61120 | 287223.709 | 94.95 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6040384 | 16.43672 | 132571.109 | 99.31 | | ^3B2u | 2 | 0.8098924 | 22.03829 | 177750.842 | 98.97 | | ^3B2u | 3 | 1.2946565 | 35.22940 | 284144.253 | 98.71 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1984485 | 32.61144 | 263029.051 | 96.59 | | ^1B1g | 2 | 1.2039156 | 32.76021 | 264228.924 | 96.45 | | ^1B1g | 3 | 1.3406734 | 36.48158 | 294243.802 | 0.60 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1802132 | 32.11523 | 259026.852 | 99.02 | | ^3B1g | 2 | 1.2058178 | 32.81197 | 264646.409 | 98.91 | | ^3B1g | 3 | 1.3127214 | 35.72097 | 288109.040 | 0.03 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8345933 | 22.71044 | 183172.064 | 95.76 | | ^1B1u | 2 | 0.9291696 | 25.28399 | 203929.150 | 95.64 | | ^1B1u | 3 | 1.0147409 | 27.61251 | 222709.893 | 95.70 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7547941 | 20.53899 | 165658.153 | 99.47 | | ^3B1u | 2 | 0.9161100 | 24.92862 | 201062.903 | 98.56 | | ^3B1u | 3 | 0.9735284 | 26.49105 | 213664.776 | 99.03 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6845103 | 18.62647 | 150232.649 | 96.37 | | ^1B2g | 2 | 0.8064887 | 21.94567 | 177003.803 | 96.75 | | ^1B2g | 3 | 1.2463664 | 33.91536 | 273545.807 | 95.14 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6284575 | 17.10120 | 137930.488 | 99.18 | | ^3B2g | 2 | 0.7960086 | 21.66050 | 174703.691 | 99.15 | | ^3B2g | 3 | 1.2324714 | 33.53725 | 270496.209 | 98.64 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6845103 | 18.62647 | 150232.649 | 96.37 | | ^1B3g | 2 | 0.8064887 | 21.94567 | 177003.803 | 96.75 | | ^1B3g | 3 | 1.2463664 | 33.91536 | 273545.807 | 95.14 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6284575 | 17.10120 | 137930.488 | 99.18 | | ^3B3g | 2 | 0.7960086 | 21.66050 | 174703.691 | 99.15 | | ^3B3g | 3 | 1.2324714 | 33.53725 | 270496.209 | 98.64 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0468062 | 28.48504 | 229747.395 | 96.29 | | ^1Au | 2 | 1.0487680 | 28.53843 | 230177.964 | 97.47 | | ^1Au | 3 | 1.4492326 | 39.43563 | 318069.795 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0190051 | 27.72854 | 223645.767 | 99.28 | | ^3Au | 2 | 1.0433266 | 28.39036 | 228983.724 | 98.84 | | ^3Au | 3 | 1.3352459 | 36.33389 | 293052.598 | 2.65 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.0359111370 2 ^1Ag -104.9346482990 3 ^1Ag -104.8231498143 1 ^3Ag -105.1442392687 2 ^3Ag -104.9617101603 3 ^3Ag -104.8931876359 1 ^1B3u -105.1833458427 2 ^1B3u -105.0527363456 3 ^1B3u -104.5784552724 1 ^3B3u -105.2831043722 2 ^3B3u -105.0772503580 3 ^3B3u -104.5924863032 1 ^1B2u -105.1833458427 2 ^1B2u -105.0527363456 3 ^1B2u -104.5784552724 1 ^3B2u -105.2831043722 2 ^3B2u -105.0772503579 3 ^3B2u -104.5924863032 1 ^1B1g -104.6886942454 2 ^1B1g -104.6832272222 3 ^1B1g -104.5464693724 1 ^3B1g -104.7069296045 2 ^3B1g -104.6813250194 3 ^3B1g -104.5744214066 1 ^1B1u -105.0525494548 2 ^1B1u -104.9579732112 3 ^1B1u -104.8724018461 1 ^3B1u -105.1323487051 2 ^3B1u -104.9710327906 3 ^3B1u -104.9136144342 1 ^1B2g -105.2026324748 2 ^1B2g -105.0806541170 3 ^1B2g -104.6407763779 1 ^3B2g -105.2586852442 2 ^3B2g -105.0911341999 3 ^3B2g -104.6546713695 1 ^1B3g -105.2026324748 2 ^1B3g -105.0806541170 3 ^1B3g -104.6407763779 1 ^3B3g -105.2586852443 2 ^3B3g -105.0911341999 3 ^3B3g -104.6546713695 1 ^1Au -104.8403366282 2 ^1Au -104.8383748108 3 ^1Au -104.4379101613 1 ^3Au -104.8681376924 2 ^3Au -104.8438161691 3 ^3Au -104.5518968993 Total SCF energy: -105.6634351912 Total RSTAR energy: -105.8871427937 Total CC3 energy: -105.8908534969 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8520567 | 23.18564 | 187004.827 | 96.01 | | ^1Ag | 2 | 0.9529436 | 25.93091 | 209146.945 | 95.21 | | ^1Ag | 3 | 1.0641257 | 28.95633 | 233548.594 | 95.31 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7444057 | 20.25631 | 163378.164 | 99.43 | | ^3Ag | 2 | 0.9263052 | 25.20605 | 203300.490 | 98.30 | | ^3Ag | 3 | 0.9949000 | 27.07261 | 218355.312 | 98.55 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.7047281 | 19.17663 | 154669.946 | 96.13 | | ^1B3u | 2 | 0.8355870 | 22.73748 | 183390.156 | 95.78 | | ^1B3u | 3 | 1.3074268 | 35.57689 | 286947.021 | 93.47 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.6053799 | 16.47322 | 132865.522 | 99.25 | | ^3B3u | 2 | 0.8111608 | 22.07281 | 178029.213 | 98.83 | | ^3B3u | 3 | 1.2937835 | 35.20564 | 283952.663 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.7047281 | 19.17663 | 154669.946 | 96.13 | | ^1B2u | 2 | 0.8355870 | 22.73748 | 183390.156 | 95.78 | | ^1B2u | 3 | 1.3074268 | 35.57689 | 286947.021 | 93.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.6053799 | 16.47322 | 132865.522 | 99.25 | | ^3B2u | 2 | 0.8111608 | 22.07281 | 178029.213 | 98.83 | | ^3B2u | 3 | 1.2937835 | 35.20564 | 283952.663 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.1982856 | 32.60701 | 262993.293 | 96.01 | | ^1B1g | 2 | 1.2038675 | 32.75890 | 264218.381 | 95.80 | | ^1B1g | 3 | 1.2685514 | 34.51904 | 278414.857 | 0.45 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.1803605 | 32.11924 | 259059.175 | 98.84 | | ^3B1g | 2 | 1.2056044 | 32.80616 | 264599.571 | 98.68 | | ^3B1g | 3 | 1.2405959 | 33.75833 | 272279.320 | 0.08 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.8348189 | 22.71658 | 183221.579 | 95.25 | | ^1B1u | 2 | 0.9297032 | 25.29851 | 204046.256 | 94.84 | | ^1B1u | 3 | 1.0149908 | 27.61930 | 222764.729 | 94.97 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.7561623 | 20.57622 | 165958.447 | 99.40 | | ^3B1u | 2 | 0.9171597 | 24.95718 | 201293.283 | 98.28 | | ^3B1u | 3 | 0.9746831 | 26.52248 | 213918.207 | 98.88 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.6859222 | 18.66489 | 150542.519 | 95.89 | | ^1B2g | 2 | 0.8074173 | 21.97094 | 177207.613 | 96.37 | | ^1B2g | 3 | 1.2456076 | 33.89471 | 273379.270 | 93.99 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.6298320 | 17.13860 | 138232.143 | 99.08 | | ^3B2g | 2 | 0.7969774 | 21.68686 | 174916.309 | 99.05 | | ^3B2g | 3 | 1.2323302 | 33.53341 | 270465.206 | 98.30 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.6859222 | 18.66489 | 150542.519 | 95.89 | | ^1B3g | 2 | 0.8074173 | 21.97094 | 177207.613 | 96.37 | | ^1B3g | 3 | 1.2456076 | 33.89471 | 273379.270 | 93.99 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.6298320 | 17.13860 | 138232.143 | 99.08 | | ^3B3g | 2 | 0.7969774 | 21.68686 | 174916.309 | 99.05 | | ^3B3g | 3 | 1.2323302 | 33.53341 | 270465.206 | 98.30 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 1.0466271 | 28.48017 | 229708.086 | 95.50 | | ^1Au | 2 | 1.0496120 | 28.56140 | 230363.209 | 97.10 | | ^1Au | 3 | 1.3748007 | 37.41023 | 301733.878 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 1.0204262 | 27.76721 | 223957.673 | 99.17 | | ^3Au | 2 | 1.0428043 | 28.37615 | 228869.096 | 98.56 | | ^3Au | 3 | 1.2611719 | 34.31823 | 276795.230 | 1.86 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -105.0387968037 2 ^1Ag -104.9379098916 3 ^1Ag -104.8267277944 1 ^3Ag -105.1464478004 2 ^3Ag -104.9645482970 3 ^3Ag -104.8959534835 1 ^1B3u -105.1861253610 2 ^1B3u -105.0552664549 3 ^1B3u -104.5834266557 1 ^3B3u -105.2854736277 2 ^3B3u -105.0796927108 3 ^3B3u -104.5970699555 1 ^1B2u -105.1861253610 2 ^1B2u -105.0552664549 3 ^1B2u -104.5834266557 1 ^3B2u -105.2854736277 2 ^3B2u -105.0796927108 3 ^3B2u -104.5970699555 1 ^1B1g -104.6925678736 2 ^1B1g -104.6869859640 3 ^1B1g -104.6223020554 1 ^3B1g -104.7104930331 2 ^3B1g -104.6852491313 3 ^3B1g -104.6502576227 1 ^1B1u -105.0560345495 2 ^1B1u -104.9611503402 3 ^1B1u -104.8758627004 1 ^3B1u -105.1346911660 2 ^3B1u -104.9736938065 3 ^3B1u -104.9161704208 1 ^1B2g -105.2049313030 2 ^1B2g -105.0834361964 3 ^1B2g -104.6452458792 1 ^3B2g -105.2610215053 2 ^3B2g -105.0938761456 3 ^3B2g -104.6585233345 1 ^1B3g -105.2049313029 2 ^1B3g -105.0834361964 3 ^1B3g -104.6452458792 1 ^3B3g -105.2610215053 2 ^3B3g -105.0938761456 3 ^3B3g -104.6585233345 1 ^1Au -104.8442264351 2 ^1Au -104.8412414763 3 ^1Au -104.5160527785 1 ^3Au -104.8704272475 2 ^3Au -104.8480491591 3 ^3Au -104.6296816225 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1176.849 235.467 Date and time (Linux) : Wed Oct 9 08:29:43 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 19 minutes 37 seconds Total wall time used in DALTON: 3 minutes 56 seconds Date and time (Linux) : Wed Oct 9 08:29:43 2019 Host name : nazare077.cluster