************************************************************************ *************** 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 08:26:01 2019 Host name : nazare014.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 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.15000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.371733 0.000000 1.000000 0.000000 IC 10.371733 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48726.57 MHz ( 1.625344 cm-1) @ Nuclear repulsion energy : 21.304347826087 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: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.687168 -1.319502 -0.499788 Huckel EHT eigenvalues for symmetry : 2 -0.627453 Huckel EHT eigenvalues for symmetry : 3 -0.627453 Huckel EHT eigenvalues for symmetry : 5 -15.684969 -0.827130 -0.259043 Huckel EHT eigenvalues for symmetry : 6 -0.389947 Huckel EHT eigenvalues for symmetry : 7 -0.389947 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:26:01 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.666352601 2.32D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013936 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.897662828 3.24D-01 -2.31D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.004950 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.903953930 7.30D-02 -6.29D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008609 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.904373565 1.40D-02 -4.20D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008038 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.904390448 1.62D-03 -1.69D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008124 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.904390665 1.20D-04 -2.17D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008113 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.904390666 1.30D-05 -1.03D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008113 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.904390666 1.40D-06 -1.80D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008113 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.904390666 2.05D-07 -1.42D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.904390666420 2.05D-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 -15.72347495 -1.38710014 -0.61476319 0.83698608 0.88234398 1.79821153 2.65265746 3.82193637 2 B3u -0.56260312 0.89988425 1.77939429 3 B2u -0.56260312 0.89988425 1.77939429 4 B1g 1.79821153 5 B1u -15.72159786 -0.81169372 0.53708393 0.96284942 1.46011153 2.22326703 3.10151722 4.11277926 6 B2g 0.11654415 1.02792814 2.86092153 7 B3g 0.11654415 1.02792814 2.86092153 8 Au 2.22326703 E(LUMO) : 0.11654415 au (symmetry 6) - E(HOMO) : -0.56260312 au (symmetry 3) ------------------------------------------ gap : 0.67914726 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.904390666420 @ Nuclear repulsion: 21.304347826087 @ Electronic energy: -130.208738492507 @ Final gradient norm: 0.000000204586 Date and time (Linux) : Wed Oct 9 08:26:01 2019 Host name : nazare014.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 -0.0014 -0.0113 -0.3821 -0.1933 0.0000 0.2390 2 N :s 0.0020 0.6638 0.2026 -1.5351 -0.9047 0.0000 0.7233 3 N :s 0.0006 -0.1653 0.1982 1.7527 1.3251 -0.0000 -0.8604 4 N :pz -0.0018 -0.2781 0.6733 0.2993 -0.7709 -0.0000 -0.5696 5 N :pz 0.0013 0.0876 -0.0849 -0.6615 1.0768 0.0000 0.7252 6 N :dxx -0.0006 -0.0050 0.0024 -0.0714 -0.0750 -0.3348 0.3247 7 N :dyy -0.0006 -0.0050 0.0024 -0.0714 -0.0750 0.3348 0.3247 8 N :dzz -0.0005 0.0177 -0.0190 -0.1515 -0.0361 0.0000 -0.3262 Orbital 8 1 N :s 0.2534 2 N :s 2.3307 3 N :s -0.4510 4 N :pz -0.1470 5 N :pz 0.0572 6 N :dxx -0.5201 7 N :dyy -0.5201 8 N :dzz -0.5474 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6178 -0.9982 0.3336 2 N :px -0.0043 1.0853 -0.1890 3 N :dxz -0.0439 0.0945 0.6022 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6178 -0.9982 0.3336 2 N :py -0.0043 1.0853 -0.1890 3 N :dyz -0.0439 0.0945 0.6022 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6696 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7074 0.0063 0.0213 -0.1228 0.6632 0.0000 -0.0651 2 N :s 0.0018 0.6877 -0.3806 -0.3206 2.6366 0.0000 -0.0842 3 N :s -0.0010 0.0409 -2.3207 0.3511 -6.8768 -0.0000 2.8391 4 N :pz -0.0023 0.2841 0.2955 -1.0614 -0.3496 -0.0000 -1.1522 5 N :pz 0.0017 -0.0388 1.8815 1.1286 2.6456 0.0000 -1.0650 6 N :dxx -0.0006 0.0015 -0.0012 -0.0058 0.1409 0.3759 -0.2919 7 N :dyy -0.0006 0.0015 -0.0012 -0.0058 0.1409 -0.3759 -0.2919 8 N :dzz 0.0002 -0.0095 -0.0245 -0.1809 0.0657 0.0000 0.7469 Orbital 8 1 N :s -0.0218 2 N :s 1.3966 3 N :s 2.3195 4 N :pz 0.4669 5 N :pz -1.1483 6 N :dxx -0.6280 7 N :dyy -0.6280 8 N :dzz -0.6985 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6481 -1.0669 -0.1542 2 N :px 0.2913 1.5809 -0.3258 3 N :dxz 0.0129 -0.0311 0.9888 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6481 -1.0669 -0.1542 2 N :py 0.2913 1.5809 -0.3258 3 N :dyz 0.0129 -0.0311 0.9888 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7517 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:26:01 2019 Host name : nazare014.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -109.2606253605239317 Iter. 1: Coupled cluster CC2 energy : -109.2602558321521826 Iter. 2: Coupled cluster CC2 energy : -109.2684455060094706 Iter. 3: Coupled cluster CC2 energy : -109.2697820159561246 Iter. 4: Coupled cluster CC2 energy : -109.2697777190867328 Iter. 5: Coupled cluster CC2 energy : -109.2697840694982290 Iter. 6: Coupled cluster CC2 energy : -109.2697849512658337 Iter. 7: Coupled cluster CC2 energy : -109.2697849383244204 Iter. 8: Coupled cluster CC2 energy : -109.2697849310430200 CC2 energy converged to within 0.10D-07 is -109.269784931043 Final 2-norm of the CC vector function: 1.31350356D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9043906664 Total MP2 energy: -109.2606253605 Total CC2 energy: -109.2697849310 +--------------------------------------------+ ! 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8902879857 24.2259684357 2 1.0279896456 27.9730212090 3 1.0296174894 28.0173170927 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.379496945368004 @@ 1 2 -108.241795285490142 @@ 1 3 -108.240167441666799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0284 % Double Excitation Contribution : 7.9716 % ||T1||/||T2|| : 3.3977 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 | | 0.939975 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 3 3 | 14 13 | 987 | -0.065513 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.140666 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.140664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9630 Printed all single excitations greater than 0.191863 Printed all double excitations greater than 0.056468 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7279 % Double Excitation Contribution : 6.2721 % ||T1||/||T2|| : 3.8657 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 | | -0.624519 | | 1 1 | 2 3 | 12 | | 0.524543 | | 2 2 | 1 1 | 16 | | -0.363975 | | 3 3 | 1 1 | 18 | | -0.363985 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.062023 | | 6 6 2 2 | 2 1 1 1 | 20 19 | 1092 | 0.055648 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.105949 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | -0.061727 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.057070 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.062024 | | 7 7 3 3 | 2 1 1 1 | 23 22 | 1158 | 0.055649 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | -0.061727 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.057071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193626 Printed all double excitations greater than 0.050088 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1170 % Double Excitation Contribution : 8.8830 % ||T1||/||T2|| : 3.2027 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 | | -0.353739 | | 1 1 | 2 3 | 12 | | -0.734347 | | 2 2 | 1 1 | 16 | | 0.344597 | | 3 3 | 1 1 | 18 | | 0.344595 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.069357 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.118477 | | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | -0.088850 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.069358 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | -0.088851 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.190910 Printed all double excitations greater than 0.059609 -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8408674928 22.8811684173 2 0.9576932542 26.0601590945 3 1.0056139051 27.3641463375 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.428917438205772 @@ 1 2 -108.312091676873195 @@ 1 3 -108.264171025981028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8897 % Double Excitation Contribution (+/-): 0.6837 % / 1.4266 % ||T1||/||T2|| : 6.8107 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 | | 0.951789 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.045666 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.060048 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.045666 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.060048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.197878 Printed all double excitations greater than 0.029054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3423 % Double Excitation Contribution (+/-): 0.7500 % / 0.9077 % ||T1||/||T2|| : 7.7022 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 | | 0.544187 | | 1 1 | 2 3 | 12 | | 0.631872 | | 2 2 | 1 1 | 16 | | 0.342605 | | 3 3 | 1 1 | 18 | | 0.342605 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.040443 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.029350 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | -0.030736 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.029350 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | -0.030736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198335 Printed all double excitations greater than 0.025750 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0596 % Double Excitation Contribution (+/-): 0.6942 % / 1.2462 % ||T1||/||T2|| : 7.1088 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 | | 0.769284 | | 1 1 | 2 3 | 12 | | -0.604617 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.029933 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.029933 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.029392 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034891 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.029392 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034891 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.039196 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.031145 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.039196 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.031145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198050 Printed all double excitations greater than 0.027860 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no.964 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5069783774 13.7955834126 2 1.0125931637 27.5540616252 3 1.0618162792 28.8934907343 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.762806553678871 @@ 2 2 -108.257191767365143 @@ 2 3 -108.207968651819812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6710 % Double Excitation Contribution : 9.3290 % ||T1||/||T2|| : 3.1176 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 | | 0.944850 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.078995 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.182950 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.147218 | | 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.066530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.190443 Printed all double excitations greater than 0.061087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3214 % Double Excitation Contribution : 7.6786 % ||T1||/||T2|| : 3.4674 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 | | -0.955771 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.101750 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.088774 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.096171 | | 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.080857 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | -0.093149 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | -0.092637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.192168 Printed all double excitations greater than 0.055421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7053 % Double Excitation Contribution : 2.2947 % ||T1||/||T2|| : 6.5252 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 | | 0.973029 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.048342 | | 2 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030578 | | 6 5 5 5 | 1 2 1 2 | 13 27 | 481 | -0.032176 | | 2 1 3 3 | 2 1 1 1 | 7 8 | 628 | -0.033920 | | 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | -0.031125 | | 5 6 2 2 | 4 2 1 1 | 13 20 | 1113 | 0.045142 | | 8 6 3 2 | 1 2 1 1 | 16 20 | 1116 | 0.038982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030296 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no.964 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4087577109 11.1228631213 2 0.9881750282 26.8896103587 3 1.0197243330 27.7481106142 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.861027220096872 @@ 2 2 -108.281609902856346 @@ 2 3 -108.250060598019473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0974 % Double Excitation Contribution (+/-): 0.4901 % / 1.4125 % ||T1||/||T2|| : 7.1806 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 | | 0.982504 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.049353 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.049215 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.065697 | | 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7121 % Double Excitation Contribution (+/-): 0.7019 % / 1.5860 % ||T1||/||T2|| : 6.5351 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 | | -0.436283 | | 2 1 | 1 3 | 5 | | -0.861388 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | 0.037241 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.054474 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.042645 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.045771 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.037129 | | 2 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.031519 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | 0.040796 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | 0.039761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030252 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9764 % Double Excitation Contribution (+/-): 0.2640 % / 0.7595 % ||T1||/||T2|| : 9.8335 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 | | 0.892819 | | 2 1 | 1 3 | 5 | | -0.434305 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.027872 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.020918 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.021875 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.024029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020234 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5069789906 13.7956000996 2 1.0125938464 27.5540802032 3 1.0618158984 28.8934803710 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.762805940443400 @@ 3 2 -108.257191084636716 @@ 3 3 -108.207969032667066 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6710 % Double Excitation Contribution : 9.3290 % ||T1||/||T2|| : 3.1176 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 | | 0.944850 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.078991 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.147218 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.182952 | | 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | -0.066530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.190443 Printed all double excitations greater than 0.061087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3213 % Double Excitation Contribution : 7.6787 % ||T1||/||T2|| : 3.4674 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 | | -0.955771 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.088779 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.101746 | | 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.080860 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.096174 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | -0.092637 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | -0.093149 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.192168 Printed all double excitations greater than 0.055421 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7053 % Double Excitation Contribution : 2.2947 % ||T1||/||T2|| : 6.5252 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 | | 0.973028 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.048340 | | 3 5 1 5 | 1 2 2 2 | 3 27 | 471 | 0.030577 | | 7 5 5 5 | 3 2 1 2 | 15 27 | 483 | -0.032176 | | 2 4 3 3 | 2 1 1 1 | 7 12 | 664 | -0.033921 | | 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | -0.031129 | | 7 7 1 3 | 1 1 3 1 | 7 22 | 1147 | 0.038982 | | 8 7 2 3 | 1 1 1 1 | 10 22 | 1150 | 0.045142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.197692 Printed all double excitations greater than 0.030297 ******************************************************************************* -------------------------- 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. 8 Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4087578101 11.1228658191 2 0.9881769541 26.8896627644 3 1.0197238602 27.7480977474 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.861027120956308 @@ 3 2 -108.281607976981007 @@ 3 3 -108.250061070864533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0975 % Double Excitation Contribution (+/-): 0.4901 % / 1.4124 % ||T1||/||T2|| : 7.1806 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 | | 0.982504 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.065695 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.049352 | | 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | 0.031248 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.049214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198088 Printed all double excitations greater than 0.027587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7122 % Double Excitation Contribution (+/-): 0.7019 % / 1.5859 % ||T1||/||T2|| : 6.5353 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 | | -0.436298 | | 3 1 | 1 3 | 5 | | -0.861381 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | 0.037240 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.045755 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.054484 | | 3 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.031518 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.037128 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | 0.039760 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | 0.040795 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.042651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197699 Printed all double excitations greater than 0.030251 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9764 % Double Excitation Contribution (+/-): 0.2641 % / 0.7595 % ||T1||/||T2|| : 9.8336 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 | | 0.892831 | | 3 1 | 1 3 | 5 | | -0.434281 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.021877 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.027863 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.024029 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.020925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198974 Printed all double excitations greater than 0.020234 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0474014327 28.5012428084 2 1.0522724097 28.6337888339 3 1.3547005132 36.8632761545 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.222383498302548 @@ 4 2 -108.217512521342854 @@ 4 3 -107.915084417829917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.5012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5758 % Double Excitation Contribution : 10.4242 % ||T1||/||T2|| : 2.9314 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 | | -0.668311 | | 3 2 | 1 1 | 4 | | -0.668285 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.132805 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.075380 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.114748 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.132810 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.114752 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.075386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.189289 Printed all double excitations greater than 0.064573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6551 % Double Excitation Contribution : 9.3449 % ||T1||/||T2|| : 3.1147 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 | | 0.672450 | | 3 2 | 1 1 | 4 | | -0.672408 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.116741 | | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.064259 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.068299 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.116742 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.116750 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.116749 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | -0.068304 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | -0.064264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.190426 Printed all double excitations greater than 0.061139 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7246 % Double Excitation Contribution : 92.2754 % ||T1||/||T2|| : 0.2893 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 | | -0.152932 | | 2 3 | 2 1 | 7 | | -0.123442 | | 3 2 | 1 1 | 4 | | -0.152910 | | 3 2 | 2 1 | 5 | | -0.123424 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.513443 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.443033 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.513519 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.443113 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.055586 Printed all double excitations greater than 0.192120 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0321230739 28.0854975167 2 1.0518629673 28.6226473384 3 1.3541040005 36.8470442171 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.237661857112101 @@ 4 2 -108.217921963781805 @@ 4 3 -107.915680930572393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.0855 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7573 % Double Excitation Contribution (+/-): 0.2369 % / 2.0058 % ||T1||/||T2|| : 6.6022 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 | | 0.698393 | | 3 2 | 1 1 | 4 | | 0.698381 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.056502 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.034859 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.047611 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.056503 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.047612 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | 0.034861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197745 Printed all double excitations greater than 0.029951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1859 % Double Excitation Contribution (+/-): 0.2521 % / 2.5620 % ||T1||/||T2|| : 5.8766 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 | | -0.696219 | | 3 2 | 1 1 | 4 | | 0.696231 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.069867 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.039386 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.050867 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.069866 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.050866 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.039386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197166 Printed all double excitations greater than 0.033551 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9123 % Double Excitation Contribution (+/-): 0.0403 % / 80.0474 % ||T1||/||T2|| : 0.4986 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 | | 0.234418 | | 2 3 | 2 1 | 7 | | 0.210952 | | 3 2 | 1 1 | 4 | | 0.234452 | | 3 2 | 2 1 | 5 | | 0.210981 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.483668 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.407061 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.483602 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.407007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.089246 Printed all double excitations greater than 0.178983 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3432781868 9.3410746313 2 0.5361438902 14.5892173879 3 0.7628289265 20.7576310061 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.926506744266504 @@ 5 2 -108.733641040849150 @@ 5 3 -108.506956004520376 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9846 % Double Excitation Contribution : 2.0154 % ||T1||/||T2|| : 6.9727 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.696388 | | 7 3 | 1 1 | 22 | | 0.696388 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.030695 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.034610 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.034610 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.030695 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.035007 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.033074 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.035007 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.033074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028393 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5892 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6814 % Double Excitation Contribution : 2.3186 % ||T1||/||T2|| : 6.4907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.303812 | | 5 1 | 2 3 | 14 | | 0.218751 | | 6 2 | 1 1 | 19 | | 0.639689 | | 7 3 | 1 1 | 22 | | 0.639689 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | -0.033902 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.032947 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.032947 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | -0.033902 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.036889 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.036889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197668 Printed all double excitations greater than 0.030454 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9826 % Double Excitation Contribution : 5.0174 % ||T1||/||T2|| : 4.3509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.931929 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.057323 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.070714 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.098868 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.098868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.194918 Printed all double excitations greater than 0.044799 ******************************************************************************* -------------------------- 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. 22 Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2326023252 6.3294312384 2 0.2782866464 7.5725648566 3 0.6792064288 18.4821470927 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.037182605869219 @@ 5 2 -108.991498284609406 @@ 5 3 -108.590578502215990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5661 % Double Excitation Contribution (+/-): 0.1461 % / 0.2877 % ||T1||/||T2|| : 15.1490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697570 | | 7 3 | 1 1 | 22 | | 0.697570 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007406 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005491 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007406 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005491 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.004870 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004870 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003429 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003429 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003210 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003234 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.012659 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.005067 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.011071 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.005141 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | -0.002833 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003613 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004610 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.002726 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003247 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005565 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.006962 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | 0.002948 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.002857 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003210 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003234 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002833 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003613 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005565 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006962 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.011403 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.002669 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.008450 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.011071 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | 0.002857 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.002948 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010271 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.005141 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012659 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005067 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004610 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002726 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003247 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004672 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004672 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.002887 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009198 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003601 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009198 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004098 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003439 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.002856 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003737 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.005283 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004686 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004686 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003294 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.004831 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.005850 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.006121 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003004 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003123 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002953 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003960 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.008888 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003017 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.009299 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.009299 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.002675 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002997 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003017 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.008140 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003583 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009198 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.002887 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009198 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003601 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004098 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003439 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004686 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.002856 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003737 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005283 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004686 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003017 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003294 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004831 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.005850 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006121 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003960 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.008888 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003004 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003123 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002953 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.009299 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003017 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.008140 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.002675 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009299 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002997 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003583 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.008450 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.011403 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010271 | | 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.002669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199566 Printed all double excitations greater than 0.002635 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5420 % Double Excitation Contribution (+/-): 0.1131 % / 0.3449 % ||T1||/||T2|| : 14.7426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.699556 | | 7 3 | 1 1 | 22 | | 0.699556 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | 0.002933 | | 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.002933 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.007364 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005703 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007364 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005703 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.004508 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.004508 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003595 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003595 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003259 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | -0.002784 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.003006 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.012874 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | 0.005172 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009257 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.012006 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003003 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | 0.002826 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.003727 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.004351 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.002913 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003327 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005729 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.007054 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003031 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013409 | | 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003471 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003259 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.002784 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003006 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.002826 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003727 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005729 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.007054 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013409 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003471 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.010834 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.009257 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003064 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003031 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.006122 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.012006 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.012874 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.005172 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003003 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004351 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.002913 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003327 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.004568 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004568 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.003105 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.009219 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.003736 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | 0.003055 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004319 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003586 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.002877 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.003784 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.005325 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.004447 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | 0.003210 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.005010 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.005853 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.006249 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.005482 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.002797 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.002982 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003436 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.002865 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.004076 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.009946 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002869 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003901 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.009013 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.002746 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | -0.003099 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003083 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.003996 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003010 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.003546 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.003055 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003105 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009219 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003736 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004319 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003586 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.002877 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003784 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.005325 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004447 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003083 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003210 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005010 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.005482 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.005853 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.006249 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.002797 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.003996 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003010 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004076 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.009946 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.002982 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003436 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002865 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002869 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003901 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.002746 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.009013 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.003099 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003546 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004706 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.004751 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004583 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.004835 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004706 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.004751 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.010834 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003064 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.006122 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004583 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.004835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.002707 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5704 % Double Excitation Contribution (+/-): 0.4639 % / 0.9657 % ||T1||/||T2|| : 8.3037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.970335 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.047292 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.047292 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.036137 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.036137 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198565 Printed all double excitations greater than 0.023913 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3012297530 8.1968785433 2 0.7777624000 21.1639914903 3 0.9729887393 26.4763704158 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.968555178080862 @@ 6 2 -108.492022531047581 @@ 6 3 -108.296796191787621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2158 % Double Excitation Contribution : 4.7842 % ||T1||/||T2|| : 4.4612 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 | | 0.969141 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.058911 | | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.047339 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.122846 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.100153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195157 Printed all double excitations greater than 0.043746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5749 % Double Excitation Contribution : 2.4251 % ||T1||/||T2|| : 6.3431 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 | | 0.964011 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.036962 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.044064 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.041655 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.033058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.031146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5921 % Double Excitation Contribution : 12.4079 % ||T1||/||T2|| : 2.6570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.907988 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.243009 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.151590 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.096422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.187181 Printed all double excitations greater than 0.070450 ******************************************************************************* -------------------------- 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. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550315026 6.9397602030 2 0.7254243928 19.7398018673 3 0.9428186806 25.6554013570 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.014753428439548 @@ 6 2 -108.544360538260420 @@ 6 3 -108.326966250484446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7738 % Double Excitation Contribution (+/-): 0.3793 % / 0.8469 % ||T1||/||T2|| : 8.9751 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 | | 0.986540 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.023552 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.037281 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.048916 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.037207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4183 % Double Excitation Contribution (+/-): 0.1316 % / 0.4501 % ||T1||/||T2|| : 13.0731 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 | | 0.943639 | | 5 2 | 2 1 | 11 | | -0.227896 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.018075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2159 % Double Excitation Contribution (+/-): 0.2518 % / 1.5323 % ||T1||/||T2|| : 7.4196 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 | | 0.217702 | | 6 1 | 1 2 | 4 | | 0.946185 | +-----------------------------------------------------------------------------+ | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.068830 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.045423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026714 ******************************************************************************* -------------------------- 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. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3012297530 8.1968785433 2 0.7777624000 21.1639914903 3 0.9729887393 26.4763704158 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.968555178080862 @@ 7 2 -108.492022531047581 @@ 7 3 -108.296796191787621 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2158 % Double Excitation Contribution : 4.7842 % ||T1||/||T2|| : 4.4612 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 | | 0.969141 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.047339 | | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.058911 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.122846 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.100153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195157 Printed all double excitations greater than 0.043746 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1640 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5749 % Double Excitation Contribution : 2.4251 % ||T1||/||T2|| : 6.3431 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 | | 0.964011 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.036962 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.044064 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.041655 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.033058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197560 Printed all double excitations greater than 0.031146 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5921 % Double Excitation Contribution : 12.4079 % ||T1||/||T2|| : 2.6570 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.907988 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.243009 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.151590 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.096422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9570 Printed all single excitations greater than 0.187181 Printed all double excitations greater than 0.070450 ******************************************************************************* -------------------------- 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. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550315026 6.9397602030 2 0.7254243928 19.7398018673 3 0.9428186806 25.6554013570 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.014753428439548 @@ 7 2 -108.544360538260406 @@ 7 3 -108.326966250484446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7738 % Double Excitation Contribution (+/-): 0.3793 % / 0.8469 % ||T1||/||T2|| : 8.9751 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 | | 0.986540 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.023552 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.037281 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.037207 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.048916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.198770 Printed all double excitations greater than 0.022147 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4183 % Double Excitation Contribution (+/-): 0.1316 % / 0.4501 % ||T1||/||T2|| : 13.0731 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 | | 0.943639 | | 5 3 | 2 1 | 12 | | -0.227896 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.018075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.199417 Printed all double excitations greater than 0.015254 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2159 % Double Excitation Contribution (+/-): 0.2518 % / 1.5323 % ||T1||/||T2|| : 7.4196 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 | | 0.217702 | | 7 1 | 1 2 | 4 | | 0.946185 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.068830 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.045423 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198208 Printed all double excitations greater than 0.026714 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3198998581 8.7049179486 2 0.3432777463 9.3410626442 3 1.1918367888 32.4315287756 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.949885072901040 @@ 8 2 -108.926507184784853 @@ 8 3 -108.077948142241723 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4149 % Double Excitation Contribution : 1.5851 % ||T1||/||T2|| : 7.8797 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 | | -0.697072 | | 7 2 | 1 1 | 4 | | 0.697076 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 1 1 1 3 | 1 3 | 69 | -0.005295 | | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007192 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007192 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.008985 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.008985 | | 1 4 5 1 | 4 1 2 2 | 33 2 | 67 | 0.005295 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | -0.005978 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | 0.005978 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014679 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.011534 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014679 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.011534 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009563 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.023077 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.017206 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.021330 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020753 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009743 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.014417 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | 0.005657 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.013930 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | -0.006188 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | -0.005657 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009562 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.021328 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020753 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.023078 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.017205 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009744 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.013930 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | 0.006187 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.014417 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009174 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.005266 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009174 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.005266 | | 1 8 5 5 | 4 1 1 1 | 28 8 | 266 | 0.005210 | | 1 8 5 5 | 1 1 2 1 | 30 8 | 268 | -0.005210 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.019304 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005730 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.019304 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009059 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.005275 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.009606 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.005845 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.007750 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.011016 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.009606 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.010963 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.005612 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006164 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006015 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.010963 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.005612 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.019140 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005914 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006015 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.019140 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006164 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007290 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005730 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.019305 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.019304 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009056 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.005275 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.005845 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.007751 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.011016 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.009606 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.009606 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006164 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.010963 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.005611 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.005611 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006015 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.010962 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005914 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.019139 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006164 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006015 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.019139 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007290 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009563 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006656 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.009744 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.006180 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.014343 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006147 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.007544 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.016325 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.008929 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.005872 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.006773 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.010204 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.016813 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | -0.005273 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005858 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006656 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009562 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.010204 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.006180 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006149 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.007543 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.016813 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.008930 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.005872 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.006772 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005858 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | 0.005273 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.009743 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.016326 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.014343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.005036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9846 % Double Excitation Contribution : 2.0154 % ||T1||/||T2|| : 6.9726 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 | | 0.696376 | | 7 2 | 1 1 | 4 | | 0.696400 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.035006 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.033077 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.035002 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.033080 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197974 Printed all double excitations greater than 0.028393 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4782 % Double Excitation Contribution : 6.5218 % ||T1||/||T2|| : 3.7859 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.680064 | | 7 2 | 2 1 | 5 | | 0.680064 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.078671 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.093188 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.093188 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.078670 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.061511 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.051525 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.061513 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.051527 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193368 Printed all double excitations greater than 0.051076 ******************************************************************************* -------------------------- 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. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2782864938 7.5725607038 2 0.3159254593 8.5967690534 3 1.1802020203 32.1149306191 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.991498437223186 @@ 8 2 -108.953859471792882 @@ 8 3 -108.089582910767746 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5420 % Double Excitation Contribution (+/-): 0.1131 % / 0.3449 % ||T1||/||T2|| : 14.7427 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 | | 0.699551 | | 7 2 | 1 1 | 4 | | 0.699562 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003595 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003595 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.004508 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.004507 | | 5 3 1 2 | 5 1 2 1 | 11 4 | (-) 113 | -0.002933 | | 5 3 1 2 | 1 1 3 1 | 13 4 | (-) 115 | -0.002933 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.007364 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005703 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.007363 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005704 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.002785 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.010183 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.007868 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.011950 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.009311 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.005237 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.007070 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | 0.002987 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.002786 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.010833 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.011950 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.006122 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.009310 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.010183 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.007868 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.007071 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | 0.003065 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | 0.002987 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.005237 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004568 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004567 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009220 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.003105 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.003054 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003736 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004319 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003586 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.004447 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.002877 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.003784 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.005325 | | 6 1 1 3 | 3 2 2 1 | 6 9 | (+) 472 | -0.003210 | | 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.005010 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.005852 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.006250 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003084 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.003997 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.003010 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005481 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.002797 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004584 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.002981 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003434 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.002866 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004075 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.009945 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.009013 | | 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.002746 | | 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.003099 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002869 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003901 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003547 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.003105 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.003055 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003737 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009220 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004315 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003587 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.002877 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.003784 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.005326 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.004447 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002869 | | 7 1 1 2 | 1 4 2 1 | 4 10 | (+) 850 | -0.003210 | | 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.005010 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005481 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.005852 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.006249 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.002796 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003901 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004076 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.009946 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.002981 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003435 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.002865 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.009013 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003084 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.003010 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.003997 | | 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.002746 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004583 | | 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.003099 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003546 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004706 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004751 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003262 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.004835 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003006 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005729 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.007054 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003002 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (+) 1156 | -0.002826 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.003728 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.006215 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.004350 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.002913 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003327 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003258 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.003113 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.003572 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.008294 | | 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002924 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003258 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.010835 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.006122 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003263 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.003115 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004705 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004750 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.003572 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003006 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003002 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (+) 1249 | -0.002825 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.003727 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.008293 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | -0.003064 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.004350 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.002912 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003326 | | 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002924 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.004834 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.006214 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005728 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.007053 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.002707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3760 % Double Excitation Contribution (+/-): 0.1390 % / 0.4850 % ||T1||/||T2|| : 12.6198 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 | | 0.700404 | | 7 2 | 1 1 | 4 | | -0.700384 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.017414 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.016160 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.017414 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.016159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199375 Printed all double excitations greater than 0.015799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4139 % Double Excitation Contribution (+/-): 0.2594 % / 1.3267 % ||T1||/||T2|| : 7.8770 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.695839 | | 7 2 | 2 1 | 5 | | 0.695826 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.033884 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.041165 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.041166 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.033884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025188 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 : -109.2697849310430200 Iter. 1: Coupled cluster CCSD energy : -109.2321793217637804 Iter. 2: Coupled cluster CCSD energy : -109.2454862791631172 Iter. 3: Coupled cluster CCSD energy : -109.2489608538975574 Iter. 4: Coupled cluster CCSD energy : -109.2504006932898761 Iter. 5: Coupled cluster CCSD energy : -109.2506068141495064 Iter. 6: Coupled cluster CCSD energy : -109.2506316714963788 Iter. 7: Coupled cluster CCSD energy : -109.2506386431230681 Iter. 8: Coupled cluster CCSD energy : -109.2506385756669829 Iter. 9: Coupled cluster CCSD energy : -109.2506384665466044 Iter. 10: Coupled cluster CCSD energy : -109.2506384039040483 Iter. 11: Coupled cluster CCSD energy : -109.2506384204405805 Iter. 12: Coupled cluster CCSD energy : -109.2506384297459618 CCSD energy converged to within 0.10D-07 is -109.250638429746 Final 2-norm of the CC vector function: 1.28473666D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9043906664 Total RSTAR energy: -109.2697849310 Total CCSD energy: -109.2506384297 +--------------------------------------------+ ! 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 0.5788521334 15.7513678030 2 0.6479176247 17.6307354232 3 0.7099887564 19.3197768355 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.671786296336265 @@ 1 2 -108.602720805007749 @@ 1 3 -108.540649673332922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7514 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6808 % Double Excitation Contribution : 99.3192 % ||T1||/||T2|| : 0.0828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.047742 | | 2 2 | 2 1 | 17 | | -0.019281 | | 3 3 | 1 1 | 18 | | 0.047742 | | 3 3 | 2 1 | 19 | | -0.019280 | | 5 5 | 1 2 | 26 | | -0.034660 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.381458 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.381458 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.782334 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.016502 Printed all double excitations greater than 0.199318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.282820 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.565640 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.282819 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.282822 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.565640 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.282818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4990 % Double Excitation Contribution : 99.5010 % ||T1||/||T2|| : 0.0708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.055184 | | 2 2 | 1 1 | 16 | | -0.024285 | | 3 3 | 1 1 | 18 | | 0.024286 | | 5 5 | 4 2 | 29 | | 0.024279 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.210275 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.210277 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.642287 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.642286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.014128 Printed all double excitations greater than 0.199500 -------------------------- 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 0.7794673319 21.2103850475 2 0.8343717947 22.7044114807 3 0.9580121242 26.0688359895 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.471171097842372 @@ 1 2 -108.416266635004192 @@ 1 3 -108.292626305543735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.2104 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9085 % Double Excitation Contribution (+/-): 79.4207 % / 4.6708 % ||T1||/||T2|| : 0.4349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.256279 | | 3 3 | 1 1 | 18 | | -0.256279 | | 5 5 | 1 2 | 26 | | -0.124187 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.868802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9495 Printed all single excitations greater than 0.079771 Printed all double excitations greater than 0.183403 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2449 % Double Excitation Contribution (+/-): 0.5176 % / 3.2376 % ||T1||/||T2|| : 5.0626 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 | | 0.937538 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.070579 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.070579 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.046015 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.076910 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.076910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9502 Printed all single excitations greater than 0.196209 Printed all double excitations greater than 0.038756 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0754 % Double Excitation Contribution (+/-): 0.4581 % / 1.4665 % ||T1||/||T2|| : 7.1385 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 | | 0.557353 | | 1 1 | 2 3 | 12 | | 0.576796 | | 2 2 | 1 1 | 16 | | 0.361535 | | 3 3 | 1 1 | 18 | | 0.361535 | | 5 5 | 2 2 | 27 | | 0.254012 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.047841 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.047841 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.030183 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.030183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.198066 Printed all double excitations greater than 0.027746 ******************************************************************************* -------------------------- 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 0.4796701717 13.0524893359 2 0.6913948615 18.8138112169 3 0.6919972241 18.8302023382 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.770968258055433 @@ 2 2 -108.559243568252114 @@ 2 3 -108.558641205609803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0309 % Double Excitation Contribution : 23.9691 % ||T1||/||T2|| : 1.7810 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 | | 0.864577 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.364637 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.168809 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.193552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.174391 Printed all double excitations greater than 0.097917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0733 % Double Excitation Contribution : 99.9267 % ||T1||/||T2|| : 0.0271 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.019142 | | 4 3 | 1 1 | 12 | | -0.019150 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.490973 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.490414 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.490711 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.489858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.005416 Printed all double excitations greater than 0.199927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9668 % Double Excitation Contribution : 84.0332 % ||T1||/||T2|| : 0.4359 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 | | 0.392055 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.517929 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.239250 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.673320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.079917 Printed all double excitations greater than 0.183339 ******************************************************************************* -------------------------- 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 0.4004341495 10.8963674938 2 0.6050738587 16.4648972458 3 0.6707949136 18.2532581208 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.850204280210619 @@ 2 2 -108.645564570996697 @@ 2 3 -108.579843516117634 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3395 % Double Excitation Contribution (+/-): 0.2070 % / 2.4534 % ||T1||/||T2|| : 6.0488 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 | | 0.978071 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.049652 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.098188 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.056615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197322 Printed all double excitations greater than 0.032622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8210 % Double Excitation Contribution (+/-): 16.1814 % / 81.9976 % ||T1||/||T2|| : 0.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.029262 | | 2 1 | 1 3 | 5 | | 0.106686 | | 2 1 | 2 3 | 6 | | -0.036832 | | 4 3 | 1 1 | 12 | | 0.029262 | | 6 5 | 1 2 | 16 | | 0.054604 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.592928 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.392212 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.648288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.026989 Printed all double excitations greater than 0.198171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6682 % Double Excitation Contribution (+/-): 38.8025 % / 55.5292 % ||T1||/||T2|| : 0.2451 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 | | 0.233927 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.608637 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.557263 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.461009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.047616 Printed all double excitations greater than 0.194249 ******************************************************************************* -------------------------- 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 0.4796701740 13.0524893976 2 0.6919975204 18.8302104012 3 0.7476993844 20.3459352223 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.770968255790279 @@ 3 2 -108.558640909299555 @@ 3 3 -108.502939045351226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0309 % Double Excitation Contribution : 23.9691 % ||T1||/||T2|| : 1.7810 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 | | 0.864577 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.168809 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.364637 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.193552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.174391 Printed all double excitations greater than 0.097917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.9668 % Double Excitation Contribution : 84.0332 % ||T1||/||T2|| : 0.4359 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 | | 0.392055 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.517941 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.673308 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.239260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.079917 Printed all double excitations greater than 0.183339 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4661 % Double Excitation Contribution : 97.5339 % ||T1||/||T2|| : 0.1590 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 9 | | 0.031809 | | 3 1 | 1 3 | 5 | | 0.058893 | | 7 5 | 1 2 | 16 | | -0.136316 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.213038 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.462600 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.811743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.031408 Printed all double excitations greater than 0.197518 ******************************************************************************* -------------------------- 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 0.4004341465 10.8963674106 2 0.6050738588 16.4648972465 3 0.6707949133 18.2532581108 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.850204283267701 @@ 3 2 -108.645564570973661 @@ 3 3 -108.579843516487898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8964 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3395 % Double Excitation Contribution (+/-): 0.2070 % / 2.4534 % ||T1||/||T2|| : 6.0488 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 | | 0.978071 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.098188 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.049652 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.056615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197322 Printed all double excitations greater than 0.032622 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4649 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8210 % Double Excitation Contribution (+/-): 16.1814 % / 81.9976 % ||T1||/||T2|| : 0.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.029263 | | 3 1 | 1 3 | 5 | | 0.106686 | | 3 1 | 2 3 | 6 | | -0.036832 | | 4 2 | 1 1 | 7 | | 0.029261 | | 7 5 | 1 2 | 16 | | 0.054604 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.592943 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.392212 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.648274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.026989 Printed all double excitations greater than 0.198171 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.6682 % Double Excitation Contribution (+/-): 38.8025 % / 55.5292 % ||T1||/||T2|| : 0.2451 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 | | 0.233927 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.557244 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.608637 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.461028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.047616 Printed all double excitations greater than 0.194249 ******************************************************************************* -------------------------- 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 0.6479176565 17.6307362886 2 0.7099889361 19.3197817259 3 0.7288450019 19.8328813766 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.602720773201966 @@ 4 2 -108.540649493615348 @@ 4 3 -108.521793427830019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.492234 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492233 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492234 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492232 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2580 % Double Excitation Contribution : 99.7420 % ||T1||/||T2|| : 0.0509 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 | | -0.017466 | | 3 2 | 1 1 | 4 | | -0.017466 | | 4 1 | 1 3 | 3 | | -0.039673 | | 8 5 | 1 2 | 9 | | 0.017454 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.302330 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.923478 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.010158 Printed all double excitations greater than 0.199742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1393 % Double Excitation Contribution : 99.8607 % ||T1||/||T2|| : 0.0373 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 | | 0.024756 | | 2 3 | 2 1 | 7 | | -0.008886 | | 3 2 | 1 1 | 4 | | 0.024756 | | 3 2 | 2 1 | 5 | | -0.008886 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.528359 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.451404 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.528359 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.451404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.007464 Printed all double excitations greater than 0.199861 ******************************************************************************* -------------------------- 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 0.5786995517 15.7472158428 2 0.6376431101 17.3511516569 3 0.6832183618 18.5913173414 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.671938878068147 @@ 4 2 -108.612995319677310 @@ 4 3 -108.567420067976144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2109 % Double Excitation Contribution (+/-): 0.0516 % / 99.7376 % ||T1||/||T2|| : 0.0460 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.031194 | | 3 2 | 1 1 | 4 | | 0.031194 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.498125 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.481372 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.498125 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.481372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.009184 Printed all double excitations greater than 0.199789 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7803 % Double Excitation Contribution (+/-): 0.1330 % / 99.0867 % ||T1||/||T2|| : 0.0887 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 | | -0.059342 | | 2 3 | 2 1 | 7 | | 0.019497 | | 3 2 | 1 1 | 4 | | 0.059342 | | 3 2 | 2 1 | 5 | | -0.019497 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.507545 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.467623 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.507545 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.467623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.017667 Printed all double excitations greater than 0.199218 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0447 % Double Excitation Contribution (+/-): 0.5812 % / 99.3741 % ||T1||/||T2|| : 0.0212 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 | | -0.013429 | | 2 3 | 2 1 | 7 | | 0.006579 | | 3 2 | 1 1 | 4 | | 0.013429 | | 3 2 | 2 1 | 5 | | -0.006579 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.311755 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.925702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.004230 Printed all double excitations greater than 0.199955 ******************************************************************************* -------------------------- 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 0.3234262859 8.8008769293 2 0.5374374935 14.6244181236 3 0.7701069878 20.9556771266 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.927212143844400 @@ 5 2 -108.713200936276621 @@ 5 3 -108.480531441990564 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5529 % Double Excitation Contribution : 3.4471 % ||T1||/||T2|| : 5.2924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690807 | | 7 3 | 1 1 | 22 | | 0.690807 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.041068 | | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | 0.039324 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.039961 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.039961 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | 0.041068 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | -0.039324 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.050362 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.057724 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.050362 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.057724 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9785 % Double Excitation Contribution : 3.0215 % ||T1||/||T2|| : 5.6653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.325079 | | 5 1 | 2 3 | 14 | | 0.236077 | | 6 2 | 1 1 | 19 | | 0.627607 | | 7 3 | 1 1 | 22 | | 0.627607 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.053468 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.053468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196955 Printed all double excitations greater than 0.034765 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3711 % Double Excitation Contribution : 6.6289 % ||T1||/||T2|| : 3.7531 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.914118 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.068689 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.068406 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.090564 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.090564 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.074897 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.056426 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.074897 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.056426 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9376 Printed all single excitations greater than 0.193257 Printed all double excitations greater than 0.051493 ******************************************************************************* -------------------------- 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 0.2042026282 5.5566361725 2 0.2587447538 7.0408029066 3 0.6701119133 18.2346727359 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.046435801550757 @@ 5 2 -108.991893675995598 @@ 5 3 -108.580526516468012 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5068 % Double Excitation Contribution (+/-): 0.1375 % / 0.3558 % ||T1||/||T2|| : 14.2036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697123 | | 7 3 | 1 1 | 22 | | 0.697123 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007527 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | 0.005470 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007527 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005470 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.005443 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005443 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003611 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003611 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.002980 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.003257 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003042 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.008298 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.006505 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | -0.003327 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (+) 595 | -0.003052 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.003814 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.005302 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003528 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003686 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.006155 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.008076 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.002980 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003257 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (+) 688 | -0.003052 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.003814 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.006155 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008076 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.011062 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003042 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007990 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.006505 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009817 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.008298 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003327 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005302 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003528 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003686 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.005193 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005193 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.004046 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010959 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.004339 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010959 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005101 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003467 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003774 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.004942 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.003216 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004346 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.006286 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.006343 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003293 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.006343 | | 6 1 1 2 | 3 3 2 1 | 6 9 | (+) 1220 | -0.003052 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.004684 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.005161 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | -0.005757 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | -0.003390 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | 0.003569 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.003731 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.014032 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | 0.002887 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.003809 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.002891 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | 0.003356 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | 0.011392 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.011392 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.003359 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003356 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007987 | | 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.003052 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.004661 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010959 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.004046 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010959 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004339 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005101 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003467 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003774 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.006343 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003216 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004346 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.006286 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.004942 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006343 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003293 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003356 | | 7 1 1 3 | 1 3 2 1 | 4 10 | (+) 1598 | -0.003052 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004684 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.005161 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005757 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014032 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003390 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003569 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.002891 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003731 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.011392 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.002887 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.003809 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003356 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | 0.007987 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003359 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011392 | | 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.003052 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004661 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.007990 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.011062 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009817 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199506 Printed all double excitations greater than 0.002809 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4583 % Double Excitation Contribution (+/-): 0.0807 % / 0.4610 % ||T1||/||T2|| : 13.5502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.699029 | | 7 3 | 1 1 | 22 | | 0.699029 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.007522 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.005509 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007522 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.005509 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | 0.005237 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.005237 | | 1 1 5 1 | 5 2 1 2 | 29 7 | (-) 233 | -0.002956 | | 1 1 5 1 | 2 2 2 2 | 31 7 | (-) 235 | 0.002956 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003989 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003989 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | 0.003721 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | 0.003427 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | -0.007732 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.012822 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.013465 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | -0.003101 | | 5 3 1 3 | 1 1 2 1 | 7 18 | (-) 585 | 0.003715 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | -0.004189 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005001 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | -0.003667 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | 0.003829 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005941 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008114 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014562 | | 1 3 5 3 | 3 2 1 1 | 27 19 | (-) 639 | -0.003459 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003721 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.003427 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.004189 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005941 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008114 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014562 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (-) 730 | 0.003459 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | -0.004936 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | -0.012822 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | 0.003306 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | 0.013465 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.007732 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003101 | | 1 5 5 5 | 3 1 2 1 | 32 20 | (-) 678 | -0.003715 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005001 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003667 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003829 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | 0.005124 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.005124 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | -0.004149 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | -0.011150 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | 0.004408 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | 0.004903 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | 0.003795 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | 0.003756 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | -0.005012 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | -0.003303 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | -0.004403 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | 0.006209 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | -0.006091 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | 0.003302 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | -0.004684 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | -0.004635 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005626 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | 0.006569 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003324 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003084 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003803 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | -0.003565 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.014665 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.003878 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003250 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003855 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.011195 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | 0.003362 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003558 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | -0.004147 | | 2 6 5 5 | 2 2 2 1 | 20 14 | (-) 1334 | 0.003163 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | -0.004598 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.004149 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011150 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.004408 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004903 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003795 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.003756 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.003303 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004403 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.006209 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.005012 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.006091 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003302 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | -0.003558 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.004684 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | -0.006569 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.004635 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005626 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003324 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | -0.004147 | | 5 1 3 3 | 3 2 1 1 | 13 9 | (-) 1587 | -0.003163 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.014665 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003084 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.003803 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.003565 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.003878 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.003250 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003855 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.003362 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.011195 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.004598 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.004885 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | -0.006289 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | -0.003479 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | 0.004686 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | -0.004534 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | -0.006932 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003349 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | 0.004885 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | 0.006289 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | 0.003479 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.004936 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | -0.004686 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003349 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.003306 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | 0.004534 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | 0.006932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002944 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4888 % Double Excitation Contribution (+/-): 0.2426 % / 2.2686 % ||T1||/||T2|| : 6.2307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.958544 | | 5 1 | 2 3 | 14 | | -0.203935 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045368 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045368 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.072178 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.072178 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197473 Printed all double excitations greater than 0.031693 ******************************************************************************* -------------------------- 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 0.2980462902 8.1102521143 2 0.7492283896 20.3875415698 3 0.8187207547 22.2785250171 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.952592139569887 @@ 6 2 -108.501410040170214 @@ 6 3 -108.431917675034555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1496 % Double Excitation Contribution : 5.8504 % ||T1||/||T2|| : 4.0116 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 | | 0.963438 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.051048 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.151744 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.092453 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.057352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194061 Printed all double excitations greater than 0.048375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9801 % Double Excitation Contribution : 10.0199 % ||T1||/||T2|| : 2.9967 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 | | 0.900854 | | 6 1 | 1 2 | 4 | | 0.214819 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.214970 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.099425 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.087671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.189716 Printed all double excitations greater than 0.063308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9418 % Double Excitation Contribution : 55.0582 % ||T1||/||T2|| : 0.9035 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 | | -0.313754 | | 6 1 | 1 2 | 4 | | 0.568166 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.524331 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.183938 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.434768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.134077 Printed all double excitations greater than 0.148402 ******************************************************************************* -------------------------- 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 0.2485527284 6.7634637886 2 0.7015868708 19.0911498976 3 0.7787657788 21.1912948167 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.002085701357814 @@ 6 2 -108.549051558961750 @@ 6 3 -108.471872650938664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.2266 % / 1.0099 % ||T1||/||T2|| : 8.9374 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 | | 0.985803 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.022879 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.034041 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.054529 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028578 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4399 % Double Excitation Contribution (+/-): 0.1419 % / 1.4182 % ||T1||/||T2|| : 7.9436 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 | | 0.936340 | | 5 2 | 2 1 | 11 | | -0.238777 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.066116 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.056211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4208 % Double Excitation Contribution (+/-): 10.2045 % / 61.3748 % ||T1||/||T2|| : 0.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.511723 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.449400 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.309414 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.601319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.106622 Printed all double excitations greater than 0.169209 ******************************************************************************* -------------------------- 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 0.2980462902 8.1102521143 2 0.7492283896 20.3875415698 3 0.8187207547 22.2785250171 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.952592139569887 @@ 7 2 -108.501410040170228 @@ 7 3 -108.431917675034555 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1496 % Double Excitation Contribution : 5.8504 % ||T1||/||T2|| : 4.0116 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 | | 0.963438 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.051048 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.151744 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.092453 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.057352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194061 Printed all double excitations greater than 0.048375 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9801 % Double Excitation Contribution : 10.0199 % ||T1||/||T2|| : 2.9967 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 | | 0.900854 | | 7 1 | 1 2 | 4 | | 0.214819 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.214970 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.087671 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.099425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.189716 Printed all double excitations greater than 0.063308 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.9418 % Double Excitation Contribution : 55.0582 % ||T1||/||T2|| : 0.9035 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 | | -0.313754 | | 7 1 | 1 2 | 4 | | 0.568166 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.524331 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.183938 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.434768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9587 Printed all single excitations greater than 0.134077 Printed all double excitations greater than 0.148402 ******************************************************************************* -------------------------- 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 0.2485527284 6.7634637886 2 0.7015868708 19.0911498976 3 0.7787657788 21.1912948167 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.002085701357814 @@ 7 2 -108.549051558961764 @@ 7 3 -108.471872650938664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7635 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7636 % Double Excitation Contribution (+/-): 0.2266 % / 1.0099 % ||T1||/||T2|| : 8.9374 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 | | 0.985803 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.022879 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.034041 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028578 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.054529 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022726 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198760 Printed all double excitations greater than 0.022239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4399 % Double Excitation Contribution (+/-): 0.1419 % / 1.4182 % ||T1||/||T2|| : 7.9436 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 | | 0.936340 | | 5 3 | 2 1 | 12 | | -0.238777 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.066116 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.056211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198434 Printed all double excitations greater than 0.024980 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.4208 % Double Excitation Contribution (+/-): 10.2045 % / 61.3748 % ||T1||/||T2|| : 0.6301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.511723 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.449400 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.309414 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.601319 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.106622 Printed all double excitations greater than 0.169209 ******************************************************************************* -------------------------- 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 0.3052779068 8.3070344128 2 0.3234264959 8.8008826448 3 0.9833956446 26.7595567154 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.945360522944128 @@ 8 2 -108.927211933802042 @@ 8 3 -108.267242785154238 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3070 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8295 % Double Excitation Contribution : 2.1705 % ||T1||/||T2|| : 6.7136 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 | | -0.694680 | | 7 2 | 1 1 | 4 | | 0.694681 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007492 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007492 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009691 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009691 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.014279 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010616 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.014279 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010616 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012197 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007056 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.025311 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.015950 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.022611 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.021009 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013978 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016387 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015224 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012197 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007056 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.022611 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.021009 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.025311 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.015950 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013978 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015223 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016387 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009825 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009825 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021752 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007699 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021752 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009261 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007615 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012423 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006378 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009064 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012149 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012423 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.006390 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013236 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006796 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006838 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006208 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013236 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006796 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.022962 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007457 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006208 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.022962 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006838 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009689 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007699 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021752 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021752 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009261 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007615 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006378 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009064 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012149 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012423 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012423 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006838 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.006390 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013236 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006796 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006796 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006208 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013236 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007457 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.022962 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006838 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006208 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.022962 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009689 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012197 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.012254 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.012949 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.013978 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.007099 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.015979 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007056 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.006608 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008255 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019421 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010059 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006918 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007574 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.009554 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.018007 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.006851 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020584 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007056 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.012254 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.012949 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | -0.009554 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012197 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.018007 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.007099 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.006608 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008255 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020584 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010059 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006918 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007574 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.006850 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.013978 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019421 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.015979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197818 Printed all double excitations greater than 0.005893 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8009 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5528 % Double Excitation Contribution : 3.4472 % ||T1||/||T2|| : 5.2924 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 | | 0.690804 | | 7 2 | 1 1 | 4 | | 0.690810 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.050365 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.057729 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.050365 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.057730 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196523 Printed all double excitations greater than 0.037133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0369 % Double Excitation Contribution : 99.9631 % ||T1||/||T2|| : 0.0192 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 | | -0.012814 | | 6 3 | 2 1 | 8 | | 0.004424 | | 7 2 | 1 1 | 4 | | 0.012814 | | 7 2 | 2 1 | 5 | | -0.004422 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684371 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.003841 Printed all double excitations greater than 0.199963 ******************************************************************************* -------------------------- 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 0.2587453035 7.0408178670 2 0.2935644500 7.9882950395 3 0.8014330275 21.8081020303 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.991893126211210 @@ 8 2 -108.957073979740713 @@ 8 3 -108.449205402228230 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4583 % Double Excitation Contribution (+/-): 0.0807 % / 0.4610 % ||T1||/||T2|| : 13.5504 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 | | 0.699029 | | 7 2 | 1 1 | 4 | | 0.699030 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 1 1 1 3 | 1 3 | (-) 69 | 0.002956 | | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | 0.003989 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | 0.003989 | | 7 4 3 1 | 3 1 1 2 | 24 2 | (-) 58 | -0.005237 | | 1 4 5 1 | 2 1 1 2 | 26 2 | (-) 60 | -0.005237 | | 1 4 5 1 | 4 1 2 2 | 33 2 | (-) 67 | 0.002956 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | -0.007522 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | 0.005509 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | -0.007522 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | 0.005509 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.008122 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006768 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.012431 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008445 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | -0.004717 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | -0.007882 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.004936 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.012431 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003306 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008445 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.008122 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006768 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | -0.007882 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | -0.004717 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.005125 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.005125 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011150 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 369 | 0.004148 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.004408 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004902 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003795 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003756 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.006092 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.003304 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004402 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.006209 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.005010 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003302 | | 6 1 1 3 | 2 2 3 1 | 8 9 | (+) 474 | 0.004685 | | 6 1 1 3 | 2 3 2 1 | 5 10 | (+) 491 | 0.004635 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | -0.005626 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | -0.003558 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | -0.004147 | | 6 1 1 3 | 1 5 3 1 | 7 12 | (-) 533 | -0.003163 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.006569 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | 0.003324 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | 0.004534 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | -0.003085 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | 0.003803 | | 2 1 5 3 | 2 1 2 1 | 20 8 | (-) 466 | 0.003565 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.014661 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | 0.003877 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.011196 | | 5 7 2 5 | 1 1 1 1 | 10 13 | (-) 556 | -0.003362 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.003250 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003855 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.004598 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 728 | 0.004148 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.004408 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011150 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004903 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003795 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003757 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.005010 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.003304 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004402 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.006209 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003302 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.006091 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.003250 | | 7 1 1 2 | 3 4 2 1 | 6 10 | (+) 852 | 0.004685 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.006569 | | 7 1 1 2 | 3 5 1 1 | 3 11 | (+) 869 | 0.004635 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | -0.005626 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | -0.003324 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003855 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.014662 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | -0.003085 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | 0.003803 | | 3 1 5 2 | 2 2 2 1 | 20 8 | (-) 826 | 0.003565 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.011196 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | 0.003877 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | 0.003558 | | 7 6 1 5 | 1 1 2 1 | 4 13 | (-) 910 | 0.003163 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | 0.004147 | | 7 6 1 5 | 2 2 3 1 | 8 14 | (-) 934 | -0.003362 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | -0.004534 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.004598 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004885 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006289 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.005075 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005621 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | -0.006932 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.003426 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | -0.005941 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | 0.008114 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.003480 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003101 | | 6 1 3 1 | 3 2 1 3 | 9 12 | (-) 1156 | 0.004189 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | 0.006497 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | 0.005002 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003667 | | 6 1 3 1 | 3 4 1 3 | 9 14 | (-) 1178 | -0.003829 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.003721 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006097 | | 4 1 5 1 | 1 1 1 3 | 10 11 | (-) 1146 | -0.003716 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | 0.010028 | | 6 2 3 2 | 3 1 1 1 | 9 16 | (-) 1200 | 0.002982 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.003480 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.003721 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.004936 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.005075 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003306 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005621 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004885 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006289 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006097 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.003426 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003099 | | 8 5 1 5 | 1 2 3 1 | 3 21 | (-) 1249 | 0.004189 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | 0.010028 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | 0.005002 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003667 | | 8 5 1 5 | 1 4 3 1 | 3 23 | (-) 1271 | -0.003829 | | 8 5 1 5 | 1 6 1 1 | 1 25 | (-) 1291 | 0.002982 | | 7 5 2 5 | 1 1 1 1 | 4 20 | (-) 1239 | -0.003715 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | 0.006932 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | 0.006497 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | -0.005941 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | 0.008114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199458 Printed all double excitations greater than 0.002944 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0675 % Double Excitation Contribution (+/-): 0.1012 % / 0.8313 % ||T1||/||T2|| : 10.3074 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 | | 0.698929 | | 7 2 | 1 1 | 4 | | -0.698930 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.025377 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.028950 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.025376 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.028950 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199065 Printed all double excitations greater than 0.019313 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4168 % Double Excitation Contribution (+/-): 0.3361 % / 98.2470 % ||T1||/||T2|| : 0.1199 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 | | 0.059569 | | 8 1 | 1 3 | 3 | | -0.102613 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.690918 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.690917 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.023806 Printed all double excitations greater than 0.198578 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 : -109.2506384297459618 Iter. 1: Coupled cluster CC3 energy : -109.2703511941419094 Iter. 2: Coupled cluster CC3 energy : -109.2674634567680840 Iter. 3: Coupled cluster CC3 energy : -109.2681722804989590 Iter. 4: Coupled cluster CC3 energy : -109.2682390438843498 Iter. 5: Coupled cluster CC3 energy : -109.2682610835695556 Iter. 6: Coupled cluster CC3 energy : -109.2682732453600920 Iter. 7: Coupled cluster CC3 energy : -109.2682768908013315 Iter. 8: Coupled cluster CC3 energy : -109.2682777709598554 Iter. 9: Coupled cluster CC3 energy : -109.2682778021655849 Iter. 10: Coupled cluster CC3 energy : -109.2682778093899856 CC3 energy converged to within 0.10D-07 is -109.268277809390 Final 2-norm of the CC vector function: 3.67562164D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9043906664 Total RSTAR energy: -109.2506384297 Total CC3 energy: -109.2682778094 +--------------------------------------------+ ! 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= 0.709989 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5090693160 13.8524807481 2 0.5864518711 15.9581671843 3 0.6115618117 16.6414434253 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.759208493356951 @@ 1 2 -108.681825938323158 @@ 1 3 -108.656715997728512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4741 % Double Excitation Contribution : 99.5259 % ||T1||/||T2|| : 0.0690 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 | | -0.015638 | | 2 2 | 1 1 | 16 | | 0.040949 | | 2 2 | 2 1 | 17 | | -0.017149 | | 3 3 | 1 1 | 18 | | 0.040949 | | 3 3 | 2 1 | 19 | | -0.017149 | | 5 5 | 1 2 | 26 | | -0.022718 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376474 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376474 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.013770 Printed all double excitations greater than 0.199525 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9582 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.283025 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.566057 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.283025 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.283026 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.566058 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.283026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2793 % Double Excitation Contribution : 99.7207 % ||T1||/||T2|| : 0.0529 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.046012 | | 2 2 | 1 1 | 16 | | -0.012200 | | 3 3 | 1 1 | 18 | | 0.012200 | | 5 5 | 4 2 | 29 | | 0.017056 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.644856 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.644856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.010570 Printed all double excitations greater than 0.199720 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511363 13.914886 2 0.588484 16.013467 3 0.615305 16.743300 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615305 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511282 13.912698 2 0.588410 16.011440 3 0.615167 16.739541 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511285 13.912778 2 0.588412 16.011515 3 0.615172 16.739674 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.653106075764768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4794 % Double Excitation Contribution : 99.5206 % ||T1||/||T2|| : 0.0694 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 | | -0.015645 | | 2 2 | 1 1 | 16 | | 0.041151 | | 2 2 | 2 1 | 17 | | -0.017213 | | 3 3 | 1 1 | 18 | | 0.041151 | | 3 3 | 2 1 | 19 | | -0.017213 | | 5 5 | 1 2 | 26 | | -0.023088 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376498 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376498 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788329 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.013848 Printed all double excitations greater than 0.199520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.283016 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.566031 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.283016 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.283016 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.566029 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.283016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7397 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2849 % Double Excitation Contribution : 99.7151 % ||T1||/||T2|| : 0.0535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 3 | 13 | | 0.046293 | | 2 2 | 1 1 | 16 | | -0.012514 | | 3 3 | 1 1 | 18 | | 0.012514 | | 5 5 | 4 2 | 29 | | 0.017445 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.644915 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.644915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9136 Printed all single excitations greater than 0.010676 Printed all double excitations greater than 0.199715 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= 0.588412 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511881 13.929004 2 0.588946 16.026023 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= 0.588946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511870 13.928696 2 0.588935 16.025738 Converged root to diff. 0.000010 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.679342753838839 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9287 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4805 % Double Excitation Contribution : 99.5195 % ||T1||/||T2|| : 0.0695 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 | | -0.015654 | | 2 2 | 1 1 | 16 | | 0.041195 | | 2 2 | 2 1 | 17 | | -0.017230 | | 3 3 | 1 1 | 18 | | 0.041195 | | 3 3 | 2 1 | 19 | | -0.017230 | | 5 5 | 1 2 | 26 | | -0.023131 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376513 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376513 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788292 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.013863 Printed all double excitations greater than 0.199519 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.283010 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.566026 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.283010 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | 0.283011 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.566030 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.283011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.511870 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513552 13.974452 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513552 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513518 13.973525 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.754760204129269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4845 % Double Excitation Contribution : 99.5155 % ||T1||/||T2|| : 0.0698 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 | | -0.015652 | | 2 2 | 1 1 | 16 | | 0.041341 | | 2 2 | 2 1 | 17 | | -0.017274 | | 3 3 | 1 1 | 18 | | 0.041341 | | 3 3 | 2 1 | 19 | | -0.017274 | | 5 5 | 1 2 | 26 | | -0.023438 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.376539 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.376539 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | 0.788194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.013922 Printed all double excitations greater than 0.199515 -------------------------- 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= 0.958012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6874794293 18.7072668874 2 0.8253652706 22.4593314916 3 0.9476406501 25.7866138218 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.580798380078676 @@ 1 2 -108.442912538798907 @@ 1 3 -108.320637159328754 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1909 % Double Excitation Contribution (+/-): 90.6223 % / 5.1869 % ||T1||/||T2|| : 0.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.123589 | | 2 2 | 2 1 | 17 | | 0.056753 | | 3 3 | 1 1 | 18 | | -0.123589 | | 3 3 | 2 1 | 19 | | 0.056753 | | 5 5 | 1 2 | 26 | | -0.066214 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.927576 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.040943 Printed all double excitations greater than 0.195764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8542 % Double Excitation Contribution (+/-): 0.4139 % / 6.7319 % ||T1||/||T2|| : 3.6047 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 | | 0.920482 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.098222 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.098222 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.130541 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.130541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.192722 Printed all double excitations greater than 0.053463 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0801 % Double Excitation Contribution (+/-): 1.3661 % / 6.5538 % ||T1||/||T2|| : 3.4098 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 | | 0.507999 | | 1 1 | 2 3 | 12 | | 0.600936 | | 2 2 | 1 1 | 16 | | 0.325831 | | 3 3 | 1 1 | 18 | | 0.325831 | | 5 5 | 2 2 | 27 | | 0.268261 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.062993 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.127847 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.062993 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.127847 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.096706 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.096706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191917 Printed all double excitations greater than 0.056285 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= 0.947641 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.687859 18.717593 2 0.825416 22.460707 3 0.947739 25.789293 Converged root to diff. -0.000098 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.320538706537263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2166 % Double Excitation Contribution (+/-): 90.5986 % / 5.1849 % ||T1||/||T2|| : 0.2098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.124076 | | 2 2 | 2 1 | 17 | | 0.056805 | | 3 3 | 1 1 | 18 | | -0.124076 | | 3 3 | 2 1 | 19 | | 0.056805 | | 5 5 | 1 2 | 26 | | -0.066236 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.927453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.041069 Printed all double excitations greater than 0.195738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4607 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8779 % Double Excitation Contribution (+/-): 0.4135 % / 6.7086 % ||T1||/||T2|| : 3.6112 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 | | 0.920609 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.098085 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.098085 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.130233 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.130233 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.192746 Printed all double excitations greater than 0.053374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.2319 % Double Excitation Contribution (+/-): 1.3451 % / 6.4231 % ||T1||/||T2|| : 3.4457 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 | | 0.508242 | | 1 1 | 2 3 | 12 | | 0.601239 | | 2 2 | 1 1 | 16 | | 0.326741 | | 3 3 | 1 1 | 18 | | 0.326742 | | 5 5 | 2 2 | 27 | | 0.268134 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.062255 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | -0.126772 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.062255 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | -0.126772 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.094931 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.094931 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.192075 Printed all double excitations greater than 0.055743 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= 0.825416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692113 18.833343 2 0.825973 22.475876 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= 0.825973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692096 18.832892 2 0.825975 22.475916 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.442303083626797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5172 % Double Excitation Contribution (+/-): 90.3198 % / 5.1629 % ||T1||/||T2|| : 0.2175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.129607 | | 2 2 | 2 1 | 17 | | 0.057421 | | 3 3 | 1 1 | 18 | | -0.129607 | | 3 3 | 2 1 | 19 | | 0.057421 | | 5 5 | 1 2 | 26 | | -0.066534 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.926023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.042508 Printed all double excitations greater than 0.195431 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1404 % Double Excitation Contribution (+/-): 0.4110 % / 6.4486 % ||T1||/||T2|| : 3.6848 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 | | 0.921938 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.096511 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.096511 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.126764 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.126763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9491 Printed all single excitations greater than 0.193019 Printed all double excitations greater than 0.052382 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696342 18.948419 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696342 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696214 18.944958 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696218 18.945051 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.572059973383048 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8236 % Double Excitation Contribution (+/-): 90.0346 % / 5.1418 % ||T1||/||T2|| : 0.2251 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.135002 | | 2 2 | 2 1 | 17 | | 0.058000 | | 3 3 | 1 1 | 18 | | -0.135002 | | 3 3 | 2 1 | 19 | | 0.058000 | | 5 5 | 1 2 | 26 | | -0.066934 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.924556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.043925 Printed all double excitations greater than 0.195117 ******************************************************************************* -------------------------- 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= 0.691997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4577015934 12.4546939121 2 0.6052220411 16.4689294921 3 0.6100956373 16.6015467905 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.810576215970443 @@ 2 2 -108.663055768312290 @@ 2 3 -108.658182172124370 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.1356 % Double Excitation Contribution : 41.8644 % ||T1||/||T2|| : 1.1784 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 | | 0.755129 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.489287 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.214804 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.299005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.152493 Printed all double excitations greater than 0.129405 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0529 % Double Excitation Contribution : 99.9471 % ||T1||/||T2|| : 0.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.016265 | | 4 3 | 1 1 | 12 | | -0.016265 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492022 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492022 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.492022 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.492022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.004601 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6015 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.1018 % Double Excitation Contribution : 68.8982 % ||T1||/||T2|| : 0.6719 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 | | 0.552237 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.338288 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.314099 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.650214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.111538 Printed all double excitations greater than 0.166010 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.610096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458706 12.482020 2 0.607776 16.538422 3 0.612398 16.664202 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458675 12.481187 2 0.607706 16.536518 3 0.612352 16.662940 Converged root to diff. 0.000046 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.655926001153247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.8540 % Double Excitation Contribution : 41.1460 % ||T1||/||T2|| : 1.1960 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 | | 0.759835 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.484929 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213151 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.295417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.153433 Printed all double excitations greater than 0.128290 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0534 % Double Excitation Contribution : 99.9466 % ||T1||/||T2|| : 0.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.016341 | | 4 3 | 1 1 | 12 | | -0.016341 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491975 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491975 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491975 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004622 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.4635 % Double Excitation Contribution : 69.5365 % ||T1||/||T2|| : 0.6619 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 | | 0.546497 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.347184 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.311281 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.651832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.110388 Printed all double excitations greater than 0.166777 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= 0.607706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458730 12.482673 2 0.607848 16.540396 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= 0.607848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458728 12.482626 2 0.607844 16.540278 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.660433756919716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.8888 % Double Excitation Contribution : 41.1112 % ||T1||/||T2|| : 1.1968 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 | | 0.760063 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.484728 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213079 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.295215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.153478 Printed all double excitations greater than 0.128236 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0534 % Double Excitation Contribution : 99.9466 % ||T1||/||T2|| : 0.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.016341 | | 4 3 | 1 1 | 12 | | -0.016341 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491975 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491975 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.491975 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.491975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004622 Printed all double excitations greater than 0.199947 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460384 12.527679 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460366 12.527206 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.807911438165050 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.0893 % Double Excitation Contribution : 39.9107 % ||T1||/||T2|| : 1.2270 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 | | 0.767857 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.477369 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.210425 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.288966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.155035 Printed all double excitations greater than 0.126350 ******************************************************************************* -------------------------- 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= 0.670795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3963968206 10.7865061840 2 0.5165843515 14.0569752655 3 0.5709751868 15.5370251826 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.871880988826305 @@ 2 2 -108.751693457889999 @@ 2 3 -108.697302622583166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4992 % Double Excitation Contribution (+/-): 0.2254 % / 4.2754 % ||T1||/||T2|| : 4.6063 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 | | 0.968730 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051864 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.140873 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.096265 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8082 % Double Excitation Contribution (+/-): 20.6730 % / 77.5188 % ||T1||/||T2|| : 0.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.026959 | | 2 1 | 1 3 | 5 | | 0.085766 | | 2 1 | 2 3 | 6 | | -0.032514 | | 4 3 | 1 1 | 12 | | 0.026959 | | 6 5 | 1 2 | 16 | | 0.087800 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.597990 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.445101 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.598967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.026894 Printed all double excitations greater than 0.198184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7970 % Double Excitation Contribution (+/-): 34.6128 % / 51.5901 % ||T1||/||T2|| : 0.4001 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 | | 0.367415 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.577607 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.490630 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.499856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.074289 Printed all double excitations greater than 0.185691 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.570975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396747 10.796035 2 0.519846 14.145716 3 0.574721 15.638947 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396748 10.796071 2 0.519727 14.142497 3 0.574586 15.635277 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396748 10.796069 2 0.519731 14.142612 3 0.574591 15.635409 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.693687068705117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6075 % Double Excitation Contribution (+/-): 0.2253 % / 4.1672 % ||T1||/||T2|| : 4.6654 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 | | 0.969289 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051662 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.138726 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.094276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8079 % Double Excitation Contribution (+/-): 20.3376 % / 77.8545 % ||T1||/||T2|| : 0.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.027023 | | 2 1 | 1 3 | 5 | | 0.086460 | | 2 1 | 2 3 | 6 | | -0.032564 | | 4 3 | 1 1 | 12 | | 0.027023 | | 6 5 | 1 2 | 16 | | 0.087035 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.597648 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.441411 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.602979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.026892 Printed all double excitations greater than 0.198184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2169 % Double Excitation Contribution (+/-): 34.9507 % / 51.8324 % ||T1||/||T2|| : 0.3903 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 | | 0.359592 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.580316 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.495342 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.497743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.072710 Printed all double excitations greater than 0.186315 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= 0.519731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396921 10.800766 2 0.521428 14.188767 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= 0.521428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396924 10.800846 2 0.521377 14.187388 Converged root to diff. 0.000051 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.746900895472180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6613 % Double Excitation Contribution (+/-): 0.2256 % / 4.1132 % ||T1||/||T2|| : 4.6956 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 | | 0.969567 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051601 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.137638 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.093245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8080 % Double Excitation Contribution (+/-): 20.1672 % / 78.0248 % ||T1||/||T2|| : 0.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.027059 | | 2 1 | 1 3 | 5 | | 0.086831 | | 2 1 | 2 3 | 6 | | -0.032606 | | 4 3 | 1 1 | 12 | | 0.027059 | | 6 5 | 1 2 | 16 | | 0.086620 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.597541 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.439521 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.604956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.026892 Printed all double excitations greater than 0.198184 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397317 10.811533 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397317 10.811549 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.870960667406777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7734 % Double Excitation Contribution (+/-): 0.2258 % / 4.0008 % ||T1||/||T2|| : 4.7602 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 | | 0.970144 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.051352 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.135361 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.091124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041117 ******************************************************************************* -------------------------- 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= 0.747699 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4569737466 12.4348881932 2 0.6033982038 16.4193003553 3 0.6084576739 16.5569755409 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.811304062766396 @@ 3 2 -108.664879605586961 @@ 3 3 -108.659820135455902 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.5946 % Double Excitation Contribution : 42.4054 % ||T1||/||T2|| : 1.1654 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 | | 0.751567 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.216011 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492526 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.301739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.151782 Printed all double excitations greater than 0.130239 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0526 % Double Excitation Contribution : 99.9474 % ||T1||/||T2|| : 0.0229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.016213 | | 4 2 | 1 1 | 7 | | 0.016214 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.492057 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.492080 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.492001 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.492078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004586 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.5846 % Double Excitation Contribution : 68.4154 % ||T1||/||T2|| : 0.6795 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 | | 0.556536 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.331549 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.648917 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.316147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.112400 Printed all double excitations greater than 0.165427 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.608458 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458725 12.482547 2 0.607825 16.539772 3 0.612444 16.665439 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.612444 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458675 12.481184 2 0.607705 16.536486 3 0.612345 16.662749 Converged root to diff. 0.000099 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.655933048300525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.8555 % Double Excitation Contribution : 41.1445 % ||T1||/||T2|| : 1.1960 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 | | 0.759845 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213169 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.484918 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.295376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.153435 Printed all double excitations greater than 0.128288 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0534 % Double Excitation Contribution : 99.9466 % ||T1||/||T2|| : 0.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.016339 | | 4 2 | 1 1 | 7 | | 0.016339 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491976 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491977 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.491974 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.491977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004621 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.4643 % Double Excitation Contribution : 69.5357 % ||T1||/||T2|| : 0.6619 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 | | 0.546502 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.347208 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.651834 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.311234 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.110389 Printed all double excitations greater than 0.166776 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= 0.607705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458730 12.482676 2 0.607848 16.540392 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= 0.607848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.458728 12.482629 2 0.607844 16.540274 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.660433911635920 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.8852 % Double Excitation Contribution : 41.1148 % ||T1||/||T2|| : 1.1968 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 | | 0.760039 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213088 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.484750 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.295237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.153473 Printed all double excitations greater than 0.128242 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0534 % Double Excitation Contribution : 99.9466 % ||T1||/||T2|| : 0.0231 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | -0.016341 | | 4 2 | 1 1 | 7 | | 0.016341 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.491974 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.491975 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.491972 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.491975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004622 Printed all double excitations greater than 0.199947 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.458728 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460384 12.527679 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460384 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460366 12.527206 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.807911433031379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.0893 % Double Excitation Contribution : 39.9107 % ||T1||/||T2|| : 1.2270 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 | | 0.767857 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.210425 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.477369 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.288966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.155035 Printed all double excitations greater than 0.126350 ******************************************************************************* -------------------------- 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= 0.670795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3963968206 10.7865061841 2 0.5165843515 14.0569752658 3 0.5709751868 15.5370251819 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.871880988822824 @@ 3 2 -108.751693457879171 @@ 3 3 -108.697302622607111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4992 % Double Excitation Contribution (+/-): 0.2254 % / 4.2754 % ||T1||/||T2|| : 4.6063 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 | | 0.968730 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.140873 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051864 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.096266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195447 Printed all double excitations greater than 0.042430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8082 % Double Excitation Contribution (+/-): 20.6730 % / 77.5188 % ||T1||/||T2|| : 0.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.026960 | | 3 1 | 1 3 | 5 | | 0.085766 | | 3 1 | 2 3 | 6 | | -0.032514 | | 4 2 | 1 1 | 7 | | 0.026959 | | 7 5 | 1 2 | 16 | | 0.087800 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.597996 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.445101 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.598962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.026894 Printed all double excitations greater than 0.198184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5370 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.7970 % Double Excitation Contribution (+/-): 34.6128 % / 51.5901 % ||T1||/||T2|| : 0.4001 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 | | 0.367415 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.490608 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.577607 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.499878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.074289 Printed all double excitations greater than 0.185691 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.570975 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396747 10.796035 2 0.519846 14.145716 3 0.574721 15.638947 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396748 10.796071 2 0.519727 14.142497 3 0.574586 15.635277 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.574586 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396748 10.796069 2 0.519731 14.142612 3 0.574591 15.635409 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.693687068726803 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6075 % Double Excitation Contribution (+/-): 0.2253 % / 4.1672 % ||T1||/||T2|| : 4.6654 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 | | 0.969289 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.138726 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051662 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.094276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195558 Printed all double excitations greater than 0.041917 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1426 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8079 % Double Excitation Contribution (+/-): 20.3376 % / 77.8545 % ||T1||/||T2|| : 0.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.027023 | | 3 1 | 1 3 | 5 | | 0.086460 | | 3 1 | 2 3 | 6 | | -0.032564 | | 4 2 | 1 1 | 7 | | 0.027023 | | 7 5 | 1 2 | 16 | | 0.087035 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.597651 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.441411 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.602976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.026892 Printed all double excitations greater than 0.198184 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2169 % Double Excitation Contribution (+/-): 34.9507 % / 51.8324 % ||T1||/||T2|| : 0.3903 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 | | 0.359592 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.495316 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.580316 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.497768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.072710 Printed all double excitations greater than 0.186315 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= 0.519731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396921 10.800766 2 0.521428 14.188767 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= 0.521428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.396924 10.800846 2 0.521377 14.187388 Converged root to diff. 0.000051 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.746900895443446 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8008 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6613 % Double Excitation Contribution (+/-): 0.2256 % / 4.1132 % ||T1||/||T2|| : 4.6956 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 | | 0.969567 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.137638 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051601 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.093245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8080 % Double Excitation Contribution (+/-): 20.1672 % / 78.0248 % ||T1||/||T2|| : 0.1357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.027059 | | 3 1 | 1 3 | 5 | | 0.086831 | | 3 1 | 2 3 | 6 | | -0.032606 | | 4 2 | 1 1 | 7 | | 0.027059 | | 7 5 | 1 2 | 16 | | 0.086620 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.597542 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.439521 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.604955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.026892 Printed all double excitations greater than 0.198184 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.396924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397317 10.811533 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397317 10.811549 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.870960667427880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7734 % Double Excitation Contribution (+/-): 0.2258 % / 4.0008 % ||T1||/||T2|| : 4.7602 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 | | 0.970144 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.135361 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.051352 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.091124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041117 ******************************************************************************* -------------------------- 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= 0.728845 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5860490560 15.9472060274 2 0.6108079989 16.6209311354 3 0.6561006911 17.8534079850 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.682228753437087 @@ 4 2 -108.657469810534778 @@ 4 3 -108.612177118326301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.492515 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492514 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492515 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1430 % Double Excitation Contribution : 99.8570 % ||T1||/||T2|| : 0.0378 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 | | -0.008690 | | 3 2 | 1 1 | 4 | | -0.008690 | | 4 1 | 1 3 | 3 | | -0.032953 | | 8 5 | 1 2 | 9 | | 0.012176 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.229708 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.924953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.007563 Printed all double excitations greater than 0.199857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0248 % Double Excitation Contribution : 99.9752 % ||T1||/||T2|| : 0.0158 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 | | 0.007995 | | 2 3 | 2 1 | 7 | | -0.003264 | | 3 2 | 1 1 | 4 | | 0.007995 | | 3 2 | 2 1 | 5 | | -0.003264 | | 4 1 | 1 3 | 3 | | 0.005056 | | 8 5 | 1 2 | 9 | | -0.008321 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.465092 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.495727 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.465092 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.003150 Printed all double excitations greater than 0.199975 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587580 15.988855 2 0.613651 16.698281 3 0.658000 17.905094 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.658000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587540 15.987788 2 0.613579 16.696320 3 0.657952 17.903777 Converged root to diff. 0.000048 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.610326090799362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.492505 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492503 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492504 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1453 % Double Excitation Contribution : 99.8547 % ||T1||/||T2|| : 0.0382 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 | | -0.008886 | | 3 2 | 1 1 | 4 | | -0.008886 | | 4 1 | 1 3 | 3 | | -0.033115 | | 8 5 | 1 2 | 9 | | 0.012390 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.233469 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.925052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.007625 Printed all double excitations greater than 0.199855 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9038 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0256 % Double Excitation Contribution : 99.9744 % ||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 | | 0.008342 | | 2 3 | 2 1 | 7 | | -0.003403 | | 3 2 | 1 1 | 4 | | 0.008342 | | 3 2 | 2 1 | 5 | | -0.003403 | | 4 1 | 1 3 | 3 | | 0.004878 | | 8 5 | 1 2 | 9 | | -0.008116 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.467361 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.494983 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.467361 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.494983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.003201 Printed all double excitations greater than 0.199974 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613579 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588444 16.012381 2 0.615231 16.741290 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615231 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588411 16.011476 2 0.615170 16.739638 Converged root to diff. 0.000061 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.653107406727401 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.492497 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492496 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492497 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1467 % Double Excitation Contribution : 99.8533 % ||T1||/||T2|| : 0.0383 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 | | -0.008987 | | 3 2 | 1 1 | 4 | | -0.008987 | | 4 1 | 1 3 | 3 | | -0.033209 | | 8 5 | 1 2 | 9 | | 0.012511 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.235559 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.925140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.007659 Printed all double excitations greater than 0.199853 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588946 16.026037 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588946 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588935 16.025748 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.679342401253180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.492492 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.492491 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.492492 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.492491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 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= 0.683218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5129334833 13.9576300894 2 0.5629179706 15.3177771763 3 0.5889647917 16.0265472325 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.755344326045574 @@ 4 2 -108.705359838803304 @@ 4 3 -108.679313017713028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9576 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1658 % Double Excitation Contribution (+/-): 0.0506 % / 99.7836 % ||T1||/||T2|| : 0.0408 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 | | 0.027549 | | 3 2 | 1 1 | 4 | | 0.027549 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495960 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484565 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495960 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484565 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.008144 Printed all double excitations greater than 0.199834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3957 % Double Excitation Contribution (+/-): 0.1743 % / 99.4299 % ||T1||/||T2|| : 0.0630 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 | | -0.042305 | | 2 3 | 2 1 | 7 | | 0.013744 | | 3 2 | 1 1 | 4 | | 0.042305 | | 3 2 | 2 1 | 5 | | -0.013744 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.341457 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.452574 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.465833 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.452574 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.465833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.012581 Printed all double excitations greater than 0.199604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0265 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1930 % Double Excitation Contribution (+/-): 0.4461 % / 99.3609 % ||T1||/||T2|| : 0.0440 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 | | -0.028335 | | 2 3 | 2 1 | 7 | | 0.012734 | | 3 2 | 1 1 | 4 | | 0.028335 | | 3 2 | 2 1 | 5 | | -0.012734 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.284649 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.839889 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.238948 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.238948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.008787 Printed all double excitations greater than 0.199807 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515011 14.014167 2 0.565847 15.397468 3 0.591997 16.109052 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.591997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.514946 14.012395 2 0.565757 15.395023 3 0.591902 16.106466 Converged root to diff. 0.000095 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.676376055052458 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0124 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1667 % Double Excitation Contribution (+/-): 0.0506 % / 99.7827 % ||T1||/||T2|| : 0.0409 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 | | 0.027626 | | 3 2 | 1 1 | 4 | | 0.027626 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495969 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484513 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495969 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.008165 Printed all double excitations greater than 0.199833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4132 % Double Excitation Contribution (+/-): 0.1698 % / 99.4170 % ||T1||/||T2|| : 0.0644 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 | | -0.043201 | | 2 3 | 2 1 | 7 | | 0.014138 | | 3 2 | 1 1 | 4 | | 0.043201 | | 3 2 | 2 1 | 5 | | -0.014138 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.318127 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.458309 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.468278 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.458309 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.468278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.012857 Printed all double excitations greater than 0.199586 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1065 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1827 % Double Excitation Contribution (+/-): 0.4558 % / 99.3615 % ||T1||/||T2|| : 0.0428 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 | | -0.027555 | | 2 3 | 2 1 | 7 | | 0.012414 | | 3 2 | 1 1 | 4 | | 0.027555 | | 3 2 | 2 1 | 5 | | -0.012414 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.286629 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.850402 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.227247 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.227247 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.008548 Printed all double excitations greater than 0.199817 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.565757 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515505 14.027613 2 0.566529 15.416036 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.566529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515489 14.027168 2 0.566507 15.415441 Converged root to diff. 0.000022 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.701770748267720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1669 % Double Excitation Contribution (+/-): 0.0506 % / 99.7824 % ||T1||/||T2|| : 0.0409 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 | | 0.027651 | | 3 2 | 1 1 | 4 | | 0.027651 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495979 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484494 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495979 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.008172 Printed all double excitations greater than 0.199833 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4179 % Double Excitation Contribution (+/-): 0.1686 % / 99.4135 % ||T1||/||T2|| : 0.0648 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 | | -0.043434 | | 2 3 | 2 1 | 7 | | 0.014243 | | 3 2 | 1 1 | 4 | | 0.043434 | | 3 2 | 2 1 | 5 | | -0.014243 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | -0.311922 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.459766 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.468881 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.459766 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.468881 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.012929 Printed all double excitations greater than 0.199582 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515489 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516553 14.056111 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516531 14.055516 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.751747094687786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0555 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1674 % Double Excitation Contribution (+/-): 0.0506 % / 99.7820 % ||T1||/||T2|| : 0.0410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.027692 | | 3 2 | 1 1 | 4 | | 0.027692 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.495988 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.484465 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.495988 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.484465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.008183 Printed all double excitations greater than 0.199833 ******************************************************************************* -------------------------- 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= 0.770107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3103344681 8.4446304456 2 0.4875009917 13.2655767884 3 0.7571959779 20.6043506771 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.957943341270976 @@ 5 2 -108.780776817672503 @@ 5 3 -108.511081831483096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3023 % Double Excitation Contribution : 3.6977 % ||T1||/||T2|| : 5.1033 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690669 | | 7 3 | 1 1 | 22 | | 0.690669 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040235 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040235 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055800 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.070431 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055800 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.070431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196268 Printed all double excitations greater than 0.038459 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9011 % Double Excitation Contribution : 3.0989 % ||T1||/||T2|| : 5.5919 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.244472 | | 5 1 | 2 3 | 14 | | 0.207170 | | 6 2 | 1 1 | 19 | | 0.650881 | | 7 3 | 1 1 | 22 | | 0.650881 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.058298 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044411 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058298 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.044411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196877 Printed all double excitations greater than 0.035207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7935 % Double Excitation Contribution : 9.2065 % ||T1||/||T2|| : 3.1404 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.918044 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.073254 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072491 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105288 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105288 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.110801 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.066091 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.110801 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.066091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9534 Printed all single excitations greater than 0.190571 Printed all double excitations greater than 0.060684 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.757196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310494 8.448965 2 0.487974 13.278447 3 0.757269 20.606334 Converged root to diff. -0.000073 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.511008959890319 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3039 % Double Excitation Contribution : 3.6961 % ||T1||/||T2|| : 5.1045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690671 | | 7 3 | 1 1 | 22 | | 0.690671 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040229 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040229 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055769 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.070362 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055769 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.070362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196269 Printed all double excitations greater than 0.038450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9006 % Double Excitation Contribution : 3.0994 % ||T1||/||T2|| : 5.5915 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.245058 | | 5 1 | 2 3 | 14 | | 0.207369 | | 6 2 | 1 1 | 19 | | 0.650732 | | 7 3 | 1 1 | 22 | | 0.650732 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.058288 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.044345 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058288 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.044345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035210 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8162 % Double Excitation Contribution : 9.1838 % ||T1||/||T2|| : 3.1446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.918070 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.073246 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | -0.072494 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.105187 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.105187 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.110455 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.066029 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.110455 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.066029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.190595 Printed all double excitations greater than 0.060610 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= 0.487974 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313387 8.527707 2 0.496137 13.500578 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= 0.496137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313310 8.525602 2 0.495928 13.494877 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= 0.495928 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313312 8.525654 2 0.495933 13.495014 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.772345150843705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3441 % Double Excitation Contribution : 3.6559 % ||T1||/||T2|| : 5.1335 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690749 | | 7 3 | 1 1 | 22 | | 0.690749 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040175 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040175 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.055287 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.068697 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.055287 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.068697 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196310 Printed all double excitations greater than 0.038241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8910 % Double Excitation Contribution : 3.1090 % ||T1||/||T2|| : 5.5825 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | -0.255230 | | 5 1 | 2 3 | 14 | | 0.210986 | | 6 2 | 1 1 | 19 | | 0.648082 | | 7 3 | 1 1 | 22 | | 0.648082 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.058034 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.043214 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.058034 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.043214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196866 Printed all double excitations greater than 0.035265 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313312 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314906 8.569027 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314894 8.568688 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.953384296311171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3665 % Double Excitation Contribution : 3.6335 % ||T1||/||T2|| : 5.1499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.690793 | | 7 3 | 1 1 | 22 | | 0.690793 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.040132 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.040132 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.054989 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | -0.067801 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.054989 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.067801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038123 ******************************************************************************* -------------------------- 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= 0.670112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2028614300 5.5201403119 2 0.2528159486 6.8794719106 3 0.6606208984 17.9764090826 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.065416379434794 @@ 5 2 -109.015461860832602 @@ 5 3 -108.607656911023625 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4756 % Double Excitation Contribution (+/-): 0.1342 % / 0.3902 % ||T1||/||T2|| : 13.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697842 | | 7 3 | 1 1 | 22 | | 0.697842 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015604 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8795 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4469 % Double Excitation Contribution (+/-): 0.0874 % / 0.4657 % ||T1||/||T2|| : 13.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.699710 | | 7 3 | 1 1 | 22 | | 0.699710 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014897 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014897 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016054 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5768 % Double Excitation Contribution (+/-): 0.2864 % / 5.1368 % ||T1||/||T2|| : 4.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.944700 | | 5 1 | 2 3 | 14 | | -0.198875 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050876 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050876 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.133842 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.133842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.194501 Printed all double excitations greater than 0.046575 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= 0.660621 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202899 5.521150 2 0.252887 6.881414 3 0.660651 17.977229 Converged root to diff. -0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.607626788554995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5211 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4756 % Double Excitation Contribution (+/-): 0.1342 % / 0.3902 % ||T1||/||T2|| : 13.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697842 | | 7 3 | 1 1 | 22 | | 0.697842 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015604 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015604 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.014483 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4469 % Double Excitation Contribution (+/-): 0.0874 % / 0.4657 % ||T1||/||T2|| : 13.4090 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.699710 | | 7 3 | 1 1 | 22 | | 0.699710 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.014897 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.014897 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.016054 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014874 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5805 % Double Excitation Contribution (+/-): 0.2861 % / 5.1334 % ||T1||/||T2|| : 4.1775 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.944724 | | 5 1 | 2 3 | 14 | | -0.198862 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.050852 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.050852 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.133797 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.133797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.194505 Printed all double excitations greater than 0.046560 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= 0.252887 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204373 5.561266 2 0.255520 6.953059 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= 0.255520 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204365 5.561067 2 0.255507 6.952692 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.012771085977377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4795 % Double Excitation Contribution (+/-): 0.1336 % / 0.3869 % ||T1||/||T2|| : 13.8244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697752 | | 7 3 | 1 1 | 22 | | 0.697752 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015416 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014430 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4485 % Double Excitation Contribution (+/-): 0.0864 % / 0.4651 % ||T1||/||T2|| : 13.4281 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | -0.699629 | | 7 3 | 1 1 | 22 | | 0.699629 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | 0.015905 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014853 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204365 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204522 5.565340 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204522 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204522 5.565329 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.063755730312721 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4799 % Double Excitation Contribution (+/-): 0.1335 % / 0.3866 % ||T1||/||T2|| : 13.8306 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697745 | | 7 3 | 1 1 | 22 | | 0.697745 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015401 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014423 ******************************************************************************* -------------------------- 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= 0.818721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2930509752 7.9743226789 2 0.7225338491 19.6611461714 3 0.7600917981 20.6831499541 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.975226834203113 @@ 6 2 -108.545743960332203 @@ 6 3 -108.508186011246977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6890 % Double Excitation Contribution : 7.3110 % ||T1||/||T2|| : 3.5606 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 | | 0.956152 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055444 | | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054343 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.173457 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107333 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192550 Printed all double excitations greater than 0.054078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.6329 % Double Excitation Contribution : 37.3671 % ||T1||/||T2|| : 1.2947 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 | | 0.675759 | | 6 1 | 1 2 | 4 | | 0.362322 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.477993 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.294797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.158282 Printed all double excitations greater than 0.122257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.7333 % Double Excitation Contribution : 44.2667 % ||T1||/||T2|| : 1.1221 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 | | -0.654670 | | 6 1 | 1 2 | 4 | | 0.317441 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.397965 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.173175 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.196634 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.421424 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.149309 Printed all double excitations greater than 0.133067 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.760092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293303 7.981185 2 0.723727 19.693607 3 0.761428 20.719505 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293298 7.981046 2 0.723700 19.692869 3 0.761398 20.718689 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.506879968302627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7287 % Double Excitation Contribution : 7.2713 % ||T1||/||T2|| : 3.5711 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 | | 0.956359 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055356 | | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054138 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.172903 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106961 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9296 % Double Excitation Contribution : 36.0704 % ||T1||/||T2|| : 1.3313 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 | | 0.687347 | | 6 1 | 1 2 | 4 | | 0.358163 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.469403 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.287239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.159912 Printed all double excitations greater than 0.120117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7505 % Double Excitation Contribution : 45.2495 % ||T1||/||T2|| : 1.1000 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 | | -0.642865 | | 6 1 | 1 2 | 4 | | 0.326086 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.406261 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.174668 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | -0.194038 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.425631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.147987 Printed all double excitations greater than 0.134536 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= 0.723700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293455 7.985322 2 0.724416 19.712353 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= 0.724416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293453 7.985249 2 0.724402 19.711980 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.543875847824268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7528 % Double Excitation Contribution : 7.2472 % ||T1||/||T2|| : 3.5775 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 | | 0.956485 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.055310 | | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054018 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.172571 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.106721 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.067305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192616 Printed all double excitations greater than 0.053841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.7218 % Double Excitation Contribution : 35.2782 % ||T1||/||T2|| : 1.3545 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 | | 0.694421 | | 6 1 | 1 2 | 4 | | 0.355440 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.464045 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.282562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.160900 Printed all double excitations greater than 0.118791 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295041 8.028481 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295037 8.028355 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.973241170049278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9814 % Double Excitation Contribution : 7.0186 % ||T1||/||T2|| : 3.6398 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 | | 0.957679 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | -0.054836 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.169375 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.104460 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.066033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192854 Printed all double excitations greater than 0.052985 ******************************************************************************* -------------------------- 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= 0.778766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2441737501 6.6443057268 2 0.6840868042 18.6149488634 3 0.6963925323 18.9498047583 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.024104059333695 @@ 6 2 -108.584191005141264 @@ 6 3 -108.571885277054221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5300 % Double Excitation Contribution (+/-): 0.2698 % / 1.2002 % ||T1||/||T2|| : 8.1871 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 | | 0.985090 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035644 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.063012 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032611 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7868 % Double Excitation Contribution (+/-): 2.4025 % / 11.8106 % ||T1||/||T2|| : 2.4568 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 | | 0.889165 | | 5 2 | 2 1 | 11 | | -0.217114 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.266080 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.147335 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.179670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.185242 Printed all double excitations greater than 0.075401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.0854 % Double Excitation Contribution (+/-): 5.6100 % / 27.3046 % ||T1||/||T2|| : 1.4276 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 | | 0.713453 | | 5 2 | 2 1 | 11 | | -0.181377 | | 6 1 | 1 2 | 4 | | -0.333195 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.254040 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.157680 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.229844 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.409636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.163811 Printed all double excitations greater than 0.114742 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244548 6.654492 2 0.685556 18.654940 3 0.698565 19.008928 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.698565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244542 6.654322 2 0.685526 18.654105 3 0.698513 19.007514 Converged root to diff. 0.000052 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.569764506824598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5377 % Double Excitation Contribution (+/-): 0.2684 % / 1.1940 % ||T1||/||T2|| : 8.2087 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 | | 0.985119 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035606 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062773 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032492 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7246 % Double Excitation Contribution (+/-): 1.8337 % / 9.4416 % ||T1||/||T2|| : 2.8052 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 | | 0.902839 | | 5 2 | 2 1 | 11 | | -0.220872 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.239430 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.127570 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.150028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.188388 Printed all double excitations greater than 0.067158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.5366 % Double Excitation Contribution (+/-): 6.7816 % / 32.6817 % ||T1||/||T2|| : 1.2385 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 | | 0.663080 | | 5 2 | 2 1 | 11 | | -0.169823 | | 6 1 | 1 2 | 4 | | -0.344406 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.291308 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.158079 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.253080 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.446176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.155611 Printed all double excitations greater than 0.125640 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= 0.685526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244594 6.655749 2 0.685731 18.659678 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= 0.685731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244594 6.655734 2 0.685729 18.659628 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.582549090344159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5386 % Double Excitation Contribution (+/-): 0.2682 % / 1.1932 % ||T1||/||T2|| : 8.2115 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 | | 0.985122 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035599 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.062741 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032473 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.028102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1132 % Double Excitation Contribution (+/-): 1.7574 % / 9.1294 % ||T1||/||T2|| : 2.8610 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 | | 0.904588 | | 5 2 | 2 1 | 11 | | -0.221361 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.235626 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.124676 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.145722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.188800 Printed all double excitations greater than 0.065990 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246250 6.700815 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246247 6.700726 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.022030652595745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5736 % Double Excitation Contribution (+/-): 0.2617 % / 1.1647 % ||T1||/||T2|| : 8.3130 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 | | 0.985253 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | (-) 250 | -0.024038 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.035375 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.061600 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031884 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.027278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023887 ******************************************************************************* -------------------------- 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= 0.818721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2930509752 7.9743226789 2 0.7225338491 19.6611461714 3 0.7600917981 20.6831499541 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.975226834203113 @@ 7 2 -108.545743960332203 @@ 7 3 -108.508186011246977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6890 % Double Excitation Contribution : 7.3110 % ||T1||/||T2|| : 3.5606 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 | | 0.956152 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054343 | | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055444 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.173457 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107333 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192550 Printed all double excitations greater than 0.054078 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.6329 % Double Excitation Contribution : 37.3671 % ||T1||/||T2|| : 1.2947 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 | | 0.675759 | | 7 1 | 1 2 | 4 | | 0.362322 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.477993 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.294797 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.158282 Printed all double excitations greater than 0.122257 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.7333 % Double Excitation Contribution : 44.2667 % ||T1||/||T2|| : 1.1221 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 | | -0.654670 | | 7 1 | 1 2 | 4 | | 0.317441 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.397965 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.173175 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.421424 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.196634 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.149309 Printed all double excitations greater than 0.133067 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.760092 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293303 7.981185 2 0.723727 19.693607 3 0.761428 20.719505 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293298 7.981046 2 0.723700 19.692869 3 0.761398 20.718689 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.506879968302627 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9810 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7287 % Double Excitation Contribution : 7.2713 % ||T1||/||T2|| : 3.5711 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 | | 0.956359 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054138 | | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055356 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.172903 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106961 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192591 Printed all double excitations greater than 0.053931 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.9296 % Double Excitation Contribution : 36.0704 % ||T1||/||T2|| : 1.3313 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 | | 0.687347 | | 7 1 | 1 2 | 4 | | 0.358163 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.469403 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.287239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.159912 Printed all double excitations greater than 0.120117 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.7505 % Double Excitation Contribution : 45.2495 % ||T1||/||T2|| : 1.1000 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 | | -0.642865 | | 7 1 | 1 2 | 4 | | 0.326086 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.406261 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.174668 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.425631 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | -0.194038 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.147987 Printed all double excitations greater than 0.134536 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= 0.723700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293455 7.985322 2 0.724416 19.712353 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= 0.724416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293453 7.985249 2 0.724402 19.711980 Converged root to diff. 0.000014 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.543875847824268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9852 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7528 % Double Excitation Contribution : 7.2472 % ||T1||/||T2|| : 3.5775 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 | | 0.956485 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.054018 | | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.055310 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.172571 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.106721 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.067305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192616 Printed all double excitations greater than 0.053841 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.7218 % Double Excitation Contribution : 35.2782 % ||T1||/||T2|| : 1.3545 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 | | 0.694421 | | 7 1 | 1 2 | 4 | | 0.355440 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.464045 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.282562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.160900 Printed all double excitations greater than 0.118791 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295041 8.028481 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295037 8.028355 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.973241170049278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9814 % Double Excitation Contribution : 7.0186 % ||T1||/||T2|| : 3.6398 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 | | 0.957679 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | -0.054836 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.169375 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.104460 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.066033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192854 Printed all double excitations greater than 0.052985 ******************************************************************************* -------------------------- 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= 0.778766 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2441737501 6.6443057268 2 0.6840868042 18.6149488634 3 0.6963925323 18.9498047583 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.024104059333695 @@ 7 2 -108.584191005141264 @@ 7 3 -108.571885277054221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5300 % Double Excitation Contribution (+/-): 0.2698 % / 1.2002 % ||T1||/||T2|| : 8.1871 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 | | 0.985090 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035644 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032611 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.063012 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028320 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024249 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7868 % Double Excitation Contribution (+/-): 2.4025 % / 11.8106 % ||T1||/||T2|| : 2.4568 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 | | 0.889165 | | 5 3 | 2 1 | 12 | | -0.217114 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.266080 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.147335 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.179670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.185242 Printed all double excitations greater than 0.075401 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.0854 % Double Excitation Contribution (+/-): 5.6100 % / 27.3046 % ||T1||/||T2|| : 1.4276 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 | | 0.713453 | | 5 3 | 2 1 | 12 | | -0.181377 | | 7 1 | 1 2 | 4 | | -0.333195 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.254040 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.229844 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.409636 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.157680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.163811 Printed all double excitations greater than 0.114742 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696393 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244548 6.654492 2 0.685556 18.654940 3 0.698565 19.008928 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.698565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244542 6.654322 2 0.685526 18.654105 3 0.698513 19.007514 Converged root to diff. 0.000052 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.569764506824598 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5377 % Double Excitation Contribution (+/-): 0.2684 % / 1.1940 % ||T1||/||T2|| : 8.2087 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 | | 0.985119 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035606 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032492 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062773 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198532 Printed all double excitations greater than 0.024186 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.7246 % Double Excitation Contribution (+/-): 1.8337 % / 9.4416 % ||T1||/||T2|| : 2.8052 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 | | 0.902839 | | 5 3 | 2 1 | 12 | | -0.220872 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.239430 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.127570 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.150028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.188388 Printed all double excitations greater than 0.067158 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0075 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.5366 % Double Excitation Contribution (+/-): 6.7816 % / 32.6817 % ||T1||/||T2|| : 1.2385 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 | | 0.663080 | | 5 3 | 2 1 | 12 | | -0.169823 | | 7 1 | 1 2 | 4 | | -0.344406 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.291308 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.253080 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.446176 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.158079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9798 Printed all single excitations greater than 0.155611 Printed all double excitations greater than 0.125640 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= 0.685526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244594 6.655749 2 0.685731 18.659678 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= 0.685731 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244594 6.655734 2 0.685729 18.659628 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.582549090344159 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5386 % Double Excitation Contribution (+/-): 0.2682 % / 1.1932 % ||T1||/||T2|| : 8.2115 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 | | 0.985122 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035599 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032473 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.062741 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.028102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024177 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6596 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1132 % Double Excitation Contribution (+/-): 1.7574 % / 9.1294 % ||T1||/||T2|| : 2.8610 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 | | 0.904588 | | 5 3 | 2 1 | 12 | | -0.221361 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.235626 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.124676 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.145722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.188800 Printed all double excitations greater than 0.065990 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246250 6.700815 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246250 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246247 6.700726 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.022030652595745 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7007 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5736 % Double Excitation Contribution (+/-): 0.2617 % / 1.1647 % ||T1||/||T2|| : 8.3130 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 | | 0.985253 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | (-) 250 | -0.024038 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.035375 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031884 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.061600 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.027278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198568 Printed all double excitations greater than 0.023887 ******************************************************************************* -------------------------- 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= 0.983396 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2913542495 7.9281524247 2 0.3073058502 8.3622175585 3 0.8681488908 23.6235330178 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.976923559877292 @@ 8 2 -108.960971959237568 @@ 8 3 -108.400128918633158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9518 % Double Excitation Contribution : 2.0482 % ||T1||/||T2|| : 6.9154 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 | | -0.695934 | | 7 2 | 1 1 | 4 | | 0.695934 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007169 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007169 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.008879 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.008879 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013583 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010156 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013583 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010156 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012585 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007289 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.021459 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013736 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.019474 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019343 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014398 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016318 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015320 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012585 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007289 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.019474 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019343 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.021459 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013736 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014398 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015320 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016318 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009175 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009175 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022211 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007333 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022211 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009906 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006188 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007570 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012505 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009182 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012302 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012505 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005757 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013223 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006739 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006735 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006380 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013223 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006739 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023349 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007417 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006380 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023349 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006735 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009764 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007333 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022211 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022211 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009906 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006188 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007570 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009182 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012302 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012505 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012505 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006735 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005757 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013223 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006739 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006739 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006380 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013223 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007417 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023349 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006735 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006380 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023349 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009764 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012585 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010053 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014398 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008789 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016131 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007289 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009655 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008215 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019922 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010158 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006665 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007655 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015660 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007639 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020920 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005947 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007289 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010053 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012585 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015660 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008789 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009655 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008215 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020920 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010158 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006665 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007655 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005947 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007639 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014398 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019922 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016131 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197941 Printed all double excitations greater than 0.005725 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2593 % Double Excitation Contribution : 3.7407 % ||T1||/||T2|| : 5.0728 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 | | 0.690581 | | 7 2 | 1 1 | 4 | | 0.690581 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.056272 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.072266 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.056272 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.072266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196224 Printed all double excitations greater than 0.038682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0511 % Double Excitation Contribution : 99.9489 % ||T1||/||T2|| : 0.0226 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 | | -0.015033 | | 6 3 | 2 1 | 8 | | 0.005350 | | 7 2 | 1 1 | 4 | | 0.015033 | | 7 2 | 2 1 | 5 | | -0.005350 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684100 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.004522 Printed all double excitations greater than 0.199949 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.868149 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292968 7.972069 2 0.309039 8.409390 3 0.873077 23.757631 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.873077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292903 7.970287 2 0.308970 8.407513 3 0.872876 23.752163 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.872876 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292905 7.970356 2 0.308973 8.407587 3 0.872884 23.752387 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.395393618788475 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9438 % Double Excitation Contribution : 2.0562 % ||T1||/||T2|| : 6.9017 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 | | -0.695867 | | 7 2 | 1 1 | 4 | | 0.695867 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007177 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007177 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.008906 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.008906 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013603 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010179 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013603 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010179 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012578 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007284 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.021708 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013929 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.019673 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019506 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014389 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016322 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015314 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012578 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007284 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.019673 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019506 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.021708 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013929 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014389 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015314 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016322 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009197 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009197 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022203 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007357 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022203 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009888 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006167 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007570 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012505 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009181 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012303 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012505 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005785 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013231 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006751 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006737 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006374 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013231 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006751 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023342 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007419 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006374 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023342 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006737 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009767 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007357 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022203 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022203 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009888 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006167 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007570 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009181 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012303 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012505 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012505 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006737 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005785 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013231 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006751 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006751 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006374 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013231 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007419 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023342 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006737 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006374 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023342 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009767 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012578 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.005775 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010257 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014389 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008730 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016111 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007284 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009518 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008213 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019893 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010148 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006668 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007649 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.015834 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007570 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020900 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005939 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007284 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.005775 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010257 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012578 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.015834 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008730 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009518 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008213 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020900 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010148 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006668 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007649 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005939 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007570 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014389 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019893 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197933 Printed all double excitations greater than 0.005736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4076 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2830 % Double Excitation Contribution : 3.7170 % ||T1||/||T2|| : 5.0895 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 | | 0.690628 | | 7 2 | 1 1 | 4 | | 0.690628 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.056017 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.071251 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.056017 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.071251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7524 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0505 % Double Excitation Contribution : 99.9495 % ||T1||/||T2|| : 0.0225 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 | | -0.014936 | | 6 3 | 2 1 | 8 | | 0.005325 | | 7 2 | 1 1 | 4 | | 0.014936 | | 7 2 | 2 1 | 5 | | -0.005325 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.684146 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.684146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.004493 Printed all double excitations greater than 0.199950 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308973 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298431 8.120723 2 0.314941 8.569972 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314941 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298388 8.119559 2 0.314894 8.568705 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.953383697238692 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1196 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9201 % Double Excitation Contribution : 2.0799 % ||T1||/||T2|| : 6.8615 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 | | -0.695645 | | 7 2 | 1 1 | 4 | | 0.695645 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007209 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007209 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009013 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009013 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013675 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010258 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013675 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010258 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012543 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007261 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022493 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014536 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020294 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020008 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014345 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016314 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015272 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012543 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007261 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020294 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020008 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022493 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014536 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014345 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015272 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016314 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009279 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009279 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022165 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007438 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022165 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009789 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006078 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007575 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012502 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009173 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012301 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012502 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005888 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013245 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006787 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006745 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006348 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013245 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006787 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023305 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007424 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006348 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023305 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006745 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009771 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007438 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022165 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022165 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009789 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006078 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007575 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009173 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012301 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012502 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012502 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006745 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005888 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013245 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006787 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006787 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006348 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013245 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007424 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023305 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006745 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006348 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023305 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009771 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012543 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006854 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010924 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014345 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008498 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016034 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007261 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009004 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008204 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019757 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010111 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006685 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007626 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016396 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007316 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020798 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005908 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007261 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006854 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010924 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012543 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016396 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008498 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009004 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008204 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020798 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010111 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006685 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007626 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005908 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007316 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014345 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019757 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.005769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3670 % Double Excitation Contribution : 3.6330 % ||T1||/||T2|| : 5.1503 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 | | 0.690793 | | 7 2 | 1 1 | 4 | | 0.690793 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.054987 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.067778 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.054987 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.067778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196333 Printed all double excitations greater than 0.038121 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298506 8.122774 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298506 8.122752 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.969772171147483 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1228 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9201 % Double Excitation Contribution : 2.0799 % ||T1||/||T2|| : 6.8615 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 | | -0.695645 | | 7 2 | 1 1 | 4 | | 0.695645 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | 0.007209 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | -0.007209 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | -0.009013 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | 0.009013 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | -0.013675 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | 0.010258 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | 0.013675 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | -0.010258 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012543 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.007261 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.022493 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014536 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.020294 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020008 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.014345 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | -0.016314 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | 0.015272 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012543 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.007261 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.020294 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020008 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.022493 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014536 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.014345 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | -0.015272 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | 0.016314 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009279 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009279 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022165 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.007438 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022165 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.009789 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | 0.006078 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.007575 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.012502 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.006482 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009173 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.012301 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.012502 | | 6 1 1 3 | 2 2 2 1 | 5 9 | 471 | -0.005888 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.013245 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | -0.006787 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006745 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.006348 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.013245 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | -0.006787 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.023305 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.007424 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.006348 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.023305 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006745 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.009771 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.007438 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022165 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022165 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.009789 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | -0.006078 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.007575 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.006482 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009173 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.012301 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.012502 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.012502 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006745 | | 7 1 1 2 | 3 4 1 1 | 3 10 | 849 | 0.005888 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.013245 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | -0.006787 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | 0.006787 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.006348 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.013245 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.007424 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.023305 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006745 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.006348 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.023305 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.009771 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012543 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.006854 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010924 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014345 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.008498 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | -0.016034 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.007261 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009004 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | -0.008204 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | -0.019757 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | -0.010111 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.006685 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.007626 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.016396 | | 4 1 5 1 | 1 1 1 3 | 10 11 | 1146 | 0.007316 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | -0.020798 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | -0.005908 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.007261 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.006854 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010924 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012543 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.016396 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.008498 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009004 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | 0.008204 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | 0.020798 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | 0.010111 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.006685 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.007626 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | 0.005908 | | 7 5 2 5 | 1 1 1 1 | 4 20 | 1239 | -0.007316 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014345 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | 0.019757 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | 0.016034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197909 Printed all double excitations greater than 0.005769 ******************************************************************************* -------------------------- 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= 0.801433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2517079750 6.8493224178 2 0.2813425591 7.6557204706 3 0.7132890647 19.4095827925 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.016569834340871 @@ 8 2 -108.986935250279771 @@ 8 3 -108.554988744682220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4465 % Double Excitation Contribution (+/-): 0.0877 % / 0.4658 % ||T1||/||T2|| : 13.4041 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 | | 0.699744 | | 7 2 | 1 1 | 4 | | 0.699744 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016110 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016110 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6557 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9294 % Double Excitation Contribution (+/-): 0.1107 % / 0.9598 % ||T1||/||T2|| : 9.6129 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 | | 0.699164 | | 7 2 | 1 1 | 4 | | -0.699164 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.028464 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.036477 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.028464 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.036477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020694 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0902 % Double Excitation Contribution (+/-): 0.3882 % / 98.5216 % ||T1||/||T2|| : 0.1050 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 | | 0.049879 | | 8 1 | 1 3 | 3 | | -0.091077 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692056 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.020883 Printed all double excitations greater than 0.198907 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.713289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252469 6.870031 2 0.282320 7.682312 3 0.715844 19.479117 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.715844 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252449 6.869479 2 0.282296 7.681661 3 0.715774 19.477192 Converged root to diff. 0.000071 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.552504140160039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4467 % Double Excitation Contribution (+/-): 0.0875 % / 0.4658 % ||T1||/||T2|| : 13.4069 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 | | 0.699721 | | 7 2 | 1 1 | 4 | | 0.699721 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.016075 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.016075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.014876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9362 % Double Excitation Contribution (+/-): 0.1105 % / 0.9534 % ||T1||/||T2|| : 9.6437 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 | | 0.699164 | | 7 2 | 1 1 | 4 | | -0.699164 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.028348 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.036112 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.028348 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.036112 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198933 Printed all double excitations greater than 0.020628 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0974 % Double Excitation Contribution (+/-): 0.3862 % / 98.5164 % ||T1||/||T2|| : 0.1053 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 | | 0.050124 | | 8 1 | 1 3 | 3 | | -0.091347 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692028 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.020951 Printed all double excitations greater than 0.198900 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.282296 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255361 6.948715 2 0.286038 7.783483 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.286038 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255341 6.948180 2 0.286014 7.782849 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.982263363852610 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4483 % Double Excitation Contribution (+/-): 0.0865 % / 0.4652 % ||T1||/||T2|| : 13.4266 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 | | 0.699634 | | 7 2 | 1 1 | 4 | | 0.699634 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015915 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014855 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9626 % Double Excitation Contribution (+/-): 0.1092 % / 0.9282 % ||T1||/||T2|| : 9.7672 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 | | 0.699169 | | 7 2 | 1 1 | 4 | | -0.699169 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.027938 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.034680 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.027938 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.034680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020370 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255341 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255507 6.952689 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255507 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255506 6.952666 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.012772029323699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4485 % Double Excitation Contribution (+/-): 0.0864 % / 0.4651 % ||T1||/||T2|| : 13.4280 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 | | 0.699629 | | 7 2 | 1 1 | 4 | | 0.699629 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015907 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014853 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9043906664 Total MP2 energy: -109.2606253605 Total CC2 energy: -109.2697849310 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8902880 | 24.22597 | 195395.626 | 92.03 | | ^1Ag | 2 | 1.0279896 | 27.97302 | 225617.646 | 93.73 | | ^1Ag | 3 | 1.0296175 | 28.01732 | 225974.917 | 91.12 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8408675 | 22.88117 | 184549.081 | 97.89 | | ^3Ag | 2 | 0.9576933 | 26.06016 | 210189.372 | 98.34 | | ^3Ag | 3 | 1.0056139 | 27.36415 | 220706.739 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5069784 | 13.79558 | 111268.891 | 90.67 | | ^1B3u | 2 | 1.0125932 | 27.55406 | 222238.509 | 92.32 | | ^1B3u | 3 | 1.0618163 | 28.89349 | 233041.734 | 97.71 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4087577 | 11.12286 | 89711.947 | 98.10 | | ^3B3u | 2 | 0.9881750 | 26.88961 | 216879.348 | 97.71 | | ^3B3u | 3 | 1.0197243 | 27.74811 | 223803.620 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5069790 | 13.79560 | 111269.026 | 90.67 | | ^1B2u | 2 | 1.0125938 | 27.55408 | 222238.659 | 92.32 | | ^1B2u | 3 | 1.0618159 | 28.89348 | 233041.651 | 97.71 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4087578 | 11.12287 | 89711.969 | 98.10 | | ^3B2u | 2 | 0.9881770 | 26.88966 | 216879.771 | 97.71 | | ^3B2u | 3 | 1.0197239 | 27.74810 | 223803.516 | 98.98 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0474014 | 28.50124 | 229878.041 | 89.58 | | ^1B1g | 2 | 1.0522724 | 28.63379 | 230947.097 | 90.66 | | ^1B1g | 3 | 1.3547005 | 36.86328 | 297322.393 | 7.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0321231 | 28.08550 | 226524.829 | 97.76 | | ^3B1g | 2 | 1.0518630 | 28.62265 | 230857.235 | 97.19 | | ^3B1g | 3 | 1.3541040 | 36.84704 | 297191.474 | 19.91 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3432782 | 9.34107 | 75340.853 | 97.98 | | ^1B1u | 2 | 0.5361439 | 14.58922 | 117669.982 | 97.68 | | ^1B1u | 3 | 0.7628289 | 20.75763 | 167421.596 | 94.98 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2326023 | 6.32943 | 51050.309 | 99.57 | | ^3B1u | 2 | 0.2782866 | 7.57256 | 61076.859 | 99.54 | | ^3B1u | 3 | 0.6792064 | 18.48215 | 149068.579 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3012298 | 8.19688 | 66112.288 | 95.22 | | ^1B2g | 2 | 0.7777624 | 21.16399 | 170699.114 | 97.57 | | ^1B2g | 3 | 0.9729887 | 26.47637 | 213546.343 | 87.59 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2550315 | 6.93976 | 55972.945 | 98.77 | | ^3B2g | 2 | 0.7254244 | 19.73980 | 159212.250 | 99.42 | | ^3B2g | 3 | 0.9428187 | 25.65540 | 206924.780 | 98.22 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3012298 | 8.19688 | 66112.288 | 95.22 | | ^1B3g | 2 | 0.7777624 | 21.16399 | 170699.114 | 97.57 | | ^1B3g | 3 | 0.9729887 | 26.47637 | 213546.343 | 87.59 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2550315 | 6.93976 | 55972.945 | 98.77 | | ^3B3g | 2 | 0.7254244 | 19.73980 | 159212.250 | 99.42 | | ^3B3g | 3 | 0.9428187 | 25.65540 | 206924.780 | 98.22 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3198999 | 8.70492 | 70209.903 | 98.41 | | ^1Au | 2 | 0.3432777 | 9.34106 | 75340.756 | 97.98 | | ^1Au | 3 | 1.1918368 | 32.43153 | 261577.937 | 93.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2782865 | 7.57256 | 61076.825 | 99.54 | | ^3Au | 2 | 0.3159255 | 8.59677 | 69337.623 | 99.38 | | ^3Au | 3 | 1.1802020 | 32.11493 | 259024.401 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3794969454 2 ^1Ag -108.2417952855 3 ^1Ag -108.2401674417 1 ^3Ag -108.4289174382 2 ^3Ag -108.3120916769 3 ^3Ag -108.2641710260 1 ^1B3u -108.7628065537 2 ^1B3u -108.2571917674 3 ^1B3u -108.2079686518 1 ^3B3u -108.8610272201 2 ^3B3u -108.2816099029 3 ^3B3u -108.2500605980 1 ^1B2u -108.7628059404 2 ^1B2u -108.2571910846 3 ^1B2u -108.2079690327 1 ^3B2u -108.8610271210 2 ^3B2u -108.2816079770 3 ^3B2u -108.2500610709 1 ^1B1g -108.2223834983 2 ^1B1g -108.2175125213 3 ^1B1g -107.9150844178 1 ^3B1g -108.2376618571 2 ^3B1g -108.2179219638 3 ^3B1g -107.9156809306 1 ^1B1u -108.9265067443 2 ^1B1u -108.7336410408 3 ^1B1u -108.5069560045 1 ^3B1u -109.0371826059 2 ^3B1u -108.9914982846 3 ^3B1u -108.5905785022 1 ^1B2g -108.9685551781 2 ^1B2g -108.4920225310 3 ^1B2g -108.2967961918 1 ^3B2g -109.0147534284 2 ^3B2g -108.5443605383 3 ^3B2g -108.3269662505 1 ^1B3g -108.9685551781 2 ^1B3g -108.4920225310 3 ^1B3g -108.2967961918 1 ^3B3g -109.0147534284 2 ^3B3g -108.5443605383 3 ^3B3g -108.3269662505 1 ^1Au -108.9498850729 2 ^1Au -108.9265071848 3 ^1Au -108.0779481422 1 ^3Au -108.9914984372 2 ^3Au -108.9538594718 3 ^3Au -108.0895829108 Total SCF energy: -108.9043906664 Total RSTAR energy: -109.2697849310 Total CCSD energy: -109.2506384297 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5788521 | 15.75137 | 127043.357 | 0.68 | | ^1Ag | 2 | 0.6479176 | 17.63074 | 142201.481 | 0.00 | | ^1Ag | 3 | 0.7099888 | 19.31978 | 155824.519 | 0.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7794673 | 21.21039 | 171073.304 | 15.91 | | ^3Ag | 2 | 0.8343718 | 22.70441 | 183123.440 | 96.24 | | ^3Ag | 3 | 0.9580121 | 26.06884 | 210259.356 | 98.08 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4796702 | 13.05249 | 105275.433 | 76.03 | | ^1B3u | 2 | 0.6913949 | 18.81381 | 151743.631 | 0.07 | | ^1B3u | 3 | 0.6919972 | 18.83020 | 151875.834 | 15.97 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4004341 | 10.89637 | 87885.137 | 97.34 | | ^3B3u | 2 | 0.6050739 | 16.46490 | 132798.361 | 1.82 | | ^3B3u | 3 | 0.6707949 | 18.25326 | 147222.465 | 5.67 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4796702 | 13.05249 | 105275.434 | 76.03 | | ^1B2u | 2 | 0.6919975 | 18.83021 | 151875.899 | 15.97 | | ^1B2u | 3 | 0.7476994 | 20.34594 | 164101.045 | 2.47 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4004341 | 10.89637 | 87885.136 | 97.34 | | ^3B2u | 2 | 0.6050739 | 16.46490 | 132798.361 | 1.82 | | ^3B2u | 3 | 0.6707949 | 18.25326 | 147222.465 | 5.67 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6479177 | 17.63074 | 142201.488 | 0.00 | | ^1B1g | 2 | 0.7099889 | 19.31978 | 155824.559 | 0.26 | | ^1B1g | 3 | 0.7288450 | 19.83288 | 159962.987 | 0.14 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5786996 | 15.74722 | 127009.870 | 0.21 | | ^3B1g | 2 | 0.6376431 | 17.35115 | 139946.485 | 0.78 | | ^3B1g | 3 | 0.6832184 | 18.59132 | 149949.097 | 0.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3234263 | 8.80088 | 70983.864 | 96.55 | | ^1B1u | 2 | 0.5374375 | 14.62442 | 117953.895 | 96.98 | | ^1B1u | 3 | 0.7701070 | 20.95568 | 169018.946 | 93.37 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2042026 | 5.55664 | 44817.296 | 99.51 | | ^3B1u | 2 | 0.2587448 | 7.04080 | 56787.909 | 99.46 | | ^3B1u | 3 | 0.6701119 | 18.23467 | 147072.564 | 97.49 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2980463 | 8.11025 | 65413.599 | 94.15 | | ^1B2g | 2 | 0.7492284 | 20.38754 | 164436.623 | 89.98 | | ^1B2g | 3 | 0.8187208 | 22.27853 | 179688.434 | 44.94 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2485527 | 6.76346 | 54551.018 | 98.76 | | ^3B2g | 2 | 0.7015869 | 19.09115 | 153980.518 | 98.44 | | ^3B2g | 3 | 0.7787658 | 21.19129 | 170919.331 | 28.42 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2980463 | 8.11025 | 65413.599 | 94.15 | | ^1B3g | 2 | 0.7492284 | 20.38754 | 164436.623 | 89.98 | | ^1B3g | 3 | 0.8187208 | 22.27853 | 179688.434 | 44.94 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2485527 | 6.76346 | 54551.018 | 98.76 | | ^3B3g | 2 | 0.7015869 | 19.09115 | 153980.518 | 98.44 | | ^3B3g | 3 | 0.7787658 | 21.19129 | 170919.331 | 28.42 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3052779 | 8.30703 | 67000.755 | 97.83 | | ^1Au | 2 | 0.3234265 | 8.80088 | 70983.910 | 96.55 | | ^1Au | 3 | 0.9833956 | 26.75956 | 215830.395 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2587453 | 7.04082 | 56788.030 | 99.46 | | ^3Au | 2 | 0.2935645 | 7.98830 | 64429.949 | 99.07 | | ^3Au | 3 | 0.8014330 | 21.80810 | 175894.217 | 1.42 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6717862963 2 ^1Ag -108.6027208050 3 ^1Ag -108.5406496733 1 ^3Ag -108.4711710978 2 ^3Ag -108.4162666350 3 ^3Ag -108.2926263055 1 ^1B3u -108.7709682581 2 ^1B3u -108.5592435683 3 ^1B3u -108.5586412056 1 ^3B3u -108.8502042802 2 ^3B3u -108.6455645710 3 ^3B3u -108.5798435161 1 ^1B2u -108.7709682558 2 ^1B2u -108.5586409093 3 ^1B2u -108.5029390454 1 ^3B2u -108.8502042833 2 ^3B2u -108.6455645710 3 ^3B2u -108.5798435165 1 ^1B1g -108.6027207732 2 ^1B1g -108.5406494936 3 ^1B1g -108.5217934278 1 ^3B1g -108.6719388781 2 ^3B1g -108.6129953197 3 ^3B1g -108.5674200680 1 ^1B1u -108.9272121438 2 ^1B1u -108.7132009363 3 ^1B1u -108.4805314420 1 ^3B1u -109.0464358016 2 ^3B1u -108.9918936760 3 ^3B1u -108.5805265165 1 ^1B2g -108.9525921396 2 ^1B2g -108.5014100402 3 ^1B2g -108.4319176750 1 ^3B2g -109.0020857014 2 ^3B2g -108.5490515590 3 ^3B2g -108.4718726509 1 ^1B3g -108.9525921396 2 ^1B3g -108.5014100402 3 ^1B3g -108.4319176750 1 ^3B3g -109.0020857014 2 ^3B3g -108.5490515590 3 ^3B3g -108.4718726509 1 ^1Au -108.9453605229 2 ^1Au -108.9272119338 3 ^1Au -108.2672427852 1 ^3Au -108.9918931262 2 ^3Au -108.9570739797 3 ^3Au -108.4492054022 Total SCF energy: -108.9043906664 Total RSTAR energy: -109.2506384297 Total CC3 energy: -109.2682778094 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5135176 | 13.97352 | 112704.086 | 0.48 | | ^1Ag | 2 | 0.5889351 | 16.02574 | 129256.303 | 0.00 | | ^1Ag | 3 | 0.6151717 | 16.73967 | 135014.588 | 0.28 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6962178 | 18.94505 | 152802.151 | 4.82 | | ^3Ag | 2 | 0.8259747 | 22.47592 | 181280.497 | 93.14 | | ^3Ag | 3 | 0.9477391 | 25.78929 | 208004.688 | 92.23 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4603664 | 12.52721 | 101038.739 | 60.09 | | ^1B3u | 2 | 0.6078441 | 16.54028 | 133406.348 | 0.05 | | ^1B3u | 3 | 0.6123518 | 16.66294 | 134395.686 | 30.46 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3973171 | 10.81155 | 87201.032 | 95.77 | | ^3B3u | 2 | 0.5213769 | 14.18739 | 114429.005 | 1.81 | | ^3B3u | 3 | 0.5745907 | 15.63541 | 126108.090 | 13.22 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4603664 | 12.52721 | 101038.740 | 60.09 | | ^1B2u | 2 | 0.6078439 | 16.54027 | 133406.314 | 0.05 | | ^1B2u | 3 | 0.6123448 | 16.66275 | 134394.139 | 30.46 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3973171 | 10.81155 | 87201.032 | 95.77 | | ^3B2u | 2 | 0.5213769 | 14.18739 | 114429.005 | 1.81 | | ^3B2u | 3 | 0.5745907 | 15.63541 | 126108.090 | 13.22 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5889354 | 16.02575 | 129256.380 | 0.00 | | ^1B1g | 2 | 0.6151704 | 16.73964 | 135014.296 | 0.15 | | ^1B1g | 3 | 0.6579517 | 17.90378 | 144403.710 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5165307 | 14.05552 | 113365.387 | 0.17 | | ^3B1g | 2 | 0.5665071 | 15.41544 | 124333.927 | 0.42 | | ^3B1g | 3 | 0.5919018 | 16.10647 | 129907.418 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3148935 | 8.56869 | 69111.137 | 96.37 | | ^1B1u | 2 | 0.4959327 | 13.49501 | 108844.636 | 96.89 | | ^1B1u | 3 | 0.7572688 | 20.60633 | 166201.300 | 90.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2045221 | 5.56533 | 44887.407 | 99.48 | | ^3B1u | 2 | 0.2555067 | 6.95269 | 56077.243 | 99.45 | | ^3B1u | 3 | 0.6606510 | 17.97723 | 144996.138 | 94.58 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2950366 | 8.02836 | 64753.057 | 92.98 | | ^1B2g | 2 | 0.7244020 | 19.71198 | 158987.852 | 64.72 | | ^1B2g | 3 | 0.7613978 | 20.71869 | 167107.509 | 54.75 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2462472 | 6.70073 | 54045.003 | 98.57 | | ^3B2g | 2 | 0.6857287 | 18.65963 | 150500.056 | 89.11 | | ^3B2g | 3 | 0.6985133 | 19.00751 | 153305.948 | 60.54 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2950366 | 8.02836 | 64753.057 | 92.98 | | ^1B3g | 2 | 0.7244020 | 19.71198 | 158987.852 | 64.72 | | ^1B3g | 3 | 0.7613978 | 20.71869 | 167107.509 | 54.75 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2462472 | 6.70073 | 54045.003 | 98.57 | | ^3B3g | 2 | 0.6857287 | 18.65963 | 150500.056 | 89.11 | | ^3B3g | 3 | 0.6985133 | 19.00751 | 153305.948 | 60.54 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2985056 | 8.12275 | 65514.414 | 97.92 | | ^1Au | 2 | 0.3148941 | 8.56870 | 69111.269 | 96.37 | | ^1Au | 3 | 0.8728842 | 23.75239 | 191575.934 | 0.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2555058 | 6.95267 | 56077.036 | 99.45 | | ^3Au | 2 | 0.2860144 | 7.78285 | 62772.914 | 98.96 | | ^3Au | 3 | 0.7157737 | 19.47719 | 157094.161 | 1.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7547602041 2 ^1Ag -108.6793427538 3 ^1Ag -108.6531060758 1 ^3Ag -108.5720599734 2 ^3Ag -108.4423030836 3 ^3Ag -108.3205387065 1 ^1B3u -108.8079114382 2 ^1B3u -108.6604337569 3 ^1B3u -108.6559260012 1 ^3B3u -108.8709606674 2 ^3B3u -108.7469008955 3 ^3B3u -108.6936870687 1 ^1B2u -108.8079114330 2 ^1B2u -108.6604339116 3 ^1B2u -108.6559330483 1 ^3B2u -108.8709606674 2 ^3B2u -108.7469008954 3 ^3B2u -108.6936870687 1 ^1B1g -108.6793424013 2 ^1B1g -108.6531074067 3 ^1B1g -108.6103260908 1 ^3B1g -108.7517470947 2 ^3B1g -108.7017707483 3 ^3B1g -108.6763760551 1 ^1B1u -108.9533842963 2 ^1B1u -108.7723451508 3 ^1B1u -108.5110089599 1 ^3B1u -109.0637557303 2 ^3B1u -109.0127710860 3 ^3B1u -108.6076267886 1 ^1B2g -108.9732411700 2 ^1B2g -108.5438758478 3 ^1B2g -108.5068799683 1 ^3B2g -109.0220306526 2 ^3B2g -108.5825490903 3 ^3B2g -108.5697645068 1 ^1B3g -108.9732411700 2 ^1B3g -108.5438758478 3 ^1B3g -108.5068799683 1 ^3B3g -109.0220306526 2 ^3B3g -108.5825490903 3 ^3B3g -108.5697645068 1 ^1Au -108.9697721711 2 ^1Au -108.9533836972 3 ^1Au -108.3953936188 1 ^3Au -109.0127720293 2 ^3Au -108.9822633639 3 ^3Au -108.5525041402 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1781.100 360.487 Date and time (Linux) : Wed Oct 9 08:32:02 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 29 minutes 41 seconds Total wall time used in DALTON: 6 minutes 1 second Date and time (Linux) : Wed Oct 9 08:32:02 2019 Host name : nazare014.cluster