************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:25:55 2019 Host name : nazare089.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.90000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.352441 0.000000 1.000000 0.000000 IC 6.352441 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79556.66 MHz ( 2.653724 cm-1) @ Nuclear repulsion energy : 27.222222222222 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: 0.07 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 -15.739570 -1.408941 -0.438186 Huckel EHT eigenvalues for symmetry : 2 -0.678470 Huckel EHT eigenvalues for symmetry : 3 -0.678470 Huckel EHT eigenvalues for symmetry : 5 -15.712937 -0.799365 -0.178601 Huckel EHT eigenvalues for symmetry : 6 -0.338930 Huckel EHT eigenvalues for symmetry : 7 -0.338930 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:25:55 2019 Host name : nazare089.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 -108.427117320 3.23D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002294 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.865388717 5.50D-01 -4.38D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983742 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.879953691 1.06D-01 -1.46D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990703 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.880793073 1.78D-02 -8.39D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990312 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.880818833 1.54D-03 -2.58D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990415 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.880819038 1.44D-04 -2.05D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990412 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.880819040 2.14D-05 -1.71D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990413 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.880819040 1.43D-06 -5.16D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990413 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.880819040 2.32D-07 -2.27D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.880819039911 2.32D-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 -15.64452844 -1.57914930 -0.63691577 0.76357228 0.88710571 1.71569162 2.88087695 3.86495593 2 B3u -0.67958812 0.82265017 2.05606157 3 B2u -0.67958812 0.82265017 2.05606157 4 B1g 1.71569162 5 B1u -15.63515756 -0.72445033 0.62185007 1.31256831 1.81553008 2.40865720 3.83749571 4.41216342 6 B2g 0.25913574 1.09301025 3.16697195 7 B3g 0.25913574 1.09301025 3.16697195 8 Au 2.40865720 E(LUMO) : 0.25913574 au (symmetry 7) - E(HOMO) : -0.63691577 au (symmetry 1) ------------------------------------------ gap : 0.89605150 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.030 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.880819039911 @ Nuclear repulsion: 27.222222222222 @ Electronic energy: -136.103041262133 @ Final gradient norm: 0.000000231800 Date and time (Linux) : Wed Oct 9 08:25:55 2019 Host name : nazare089.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 0.7067 -0.0294 -0.0043 -0.2183 -0.3404 -0.0000 0.3863 2 N :s 0.0044 0.6488 0.1984 -0.8164 -1.4710 -0.0000 0.8215 3 N :s -0.0002 -0.2185 0.2472 0.6813 1.9735 0.0000 -1.0933 4 N :pz -0.0032 -0.3711 0.6664 0.5070 -0.5491 0.0000 -0.3770 5 N :pz 0.0019 0.1448 -0.1114 -1.2805 0.5520 -0.0000 0.8676 6 N :dxx -0.0012 -0.0080 0.0051 -0.0297 -0.1049 -0.3142 0.4257 7 N :dyy -0.0012 -0.0080 0.0051 -0.0297 -0.1049 0.3142 0.4257 8 N :dzz -0.0002 0.0211 -0.0192 -0.0587 -0.1436 0.0000 -0.3526 Orbital 8 1 N :s 0.5017 2 N :s 3.0097 3 N :s -0.9937 4 N :pz -0.1497 5 N :pz 0.2152 6 N :dxx -0.4174 7 N :dyy -0.4174 8 N :dzz -0.7726 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6495 -0.8733 0.5216 2 N :px -0.0797 1.0194 -0.3422 3 N :dxz -0.0508 0.1002 0.6080 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6495 -0.8733 0.5216 2 N :py -0.0797 1.0194 -0.3422 3 N :dyz -0.0508 0.1002 0.6080 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6284 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7089 -0.0035 0.0139 0.4453 -0.5338 -0.0000 0.6380 2 N :s 0.0071 0.6054 -0.3315 1.4591 -2.3421 -0.0000 2.6047 3 N :s -0.0033 0.0699 -5.7971 -6.5041 9.4572 0.0000 1.6902 4 N :pz -0.0046 0.3559 -0.0477 0.8353 0.4237 -0.0000 -2.2374 5 N :pz 0.0024 -0.0293 3.3072 1.4906 -3.5072 -0.0000 -0.3959 6 N :dxx -0.0009 0.0034 0.0130 0.0353 -0.1956 -0.4127 -0.3571 7 N :dyy -0.0009 0.0034 0.0130 0.0353 -0.1956 0.4127 -0.3571 8 N :dzz 0.0003 -0.0076 -0.0483 0.2137 0.1788 0.0000 0.6418 Orbital 8 1 N :s -0.3710 2 N :s 0.2420 3 N :s 5.3946 4 N :pz 0.9365 5 N :pz -2.1013 6 N :dxx -0.6357 7 N :dyy -0.6357 8 N :dzz -0.7606 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.5957 1.0896 -0.7723 2 N :px 0.5618 -1.7647 -0.2054 3 N :dxz 0.0103 0.1399 1.2800 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.5957 1.0896 -0.7723 2 N :py 0.5618 -1.7647 -0.2054 3 N :dyz 0.0103 0.1399 1.2800 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.8255 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 08:25:55 2019 Host name : nazare089.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -109.1602325849422357 Iter. 1: Coupled cluster CC2 energy : -109.1601888548152317 Iter. 2: Coupled cluster CC2 energy : -109.1624407810688524 Iter. 3: Coupled cluster CC2 energy : -109.1626546173996957 Iter. 4: Coupled cluster CC2 energy : -109.1626423612946439 Iter. 5: Coupled cluster CC2 energy : -109.1626426627290414 Iter. 6: Coupled cluster CC2 energy : -109.1626427711346707 Iter. 7: Coupled cluster CC2 energy : -109.1626427609968744 Iter. 8: Coupled cluster CC2 energy : -109.1626427570975579 CC2 energy converged to within 0.10D-07 is -109.162642757098 Final 2-norm of the CC vector function: 3.73287549D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8808190399 Total MP2 energy: -109.1602325849 Total CC2 energy: -109.1626427571 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9517129948 25.8974279581 2 0.9889269230 26.9100704572 3 1.0859543099 29.5503199613 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.210929762333606 @@ 1 2 -108.173715834101074 @@ 1 3 -108.076688447190591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.8974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8548 % Double Excitation Contribution : 4.1452 % ||T1||/||T2|| : 4.8088 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 | | -0.244764 | | 5 5 | 1 2 | 26 | | 0.909593 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 2 3 | 26 12 | 337 | -0.041100 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.087961 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.087959 | | 1 5 5 1 | 2 1 2 3 | 31 13 | 1361 | -0.046163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.195811 Printed all double excitations greater than 0.040719 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5039 % Double Excitation Contribution : 4.4961 % ||T1||/||T2|| : 4.6088 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 | | 0.919034 | | 5 5 | 1 2 | 26 | | 0.271465 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 3 3 | 12 11 | 77 | -0.046738 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.063389 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.063387 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.091745 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.091746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.195452 Printed all double excitations greater than 0.042408 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3601 % Double Excitation Contribution : 4.6399 % ||T1||/||T2|| : 4.5335 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 | | 0.903300 | | 2 2 | 1 1 | 16 | | -0.248776 | | 3 3 | 1 1 | 18 | | -0.250517 | +-----------------------------------------------------------------------------+ | 1 6 5 2 | 2 1 2 1 | 31 19 | 1367 | 0.086083 | | 1 7 5 3 | 2 1 2 1 | 31 22 | 1370 | 0.086115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.195305 Printed all double excitations greater than 0.043081 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 26 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8703256620 23.6827659760 2 0.9611399338 26.1539480181 3 1.0098504595 27.4794288482 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.292317095116658 @@ 1 2 -108.201502823299720 @@ 1 3 -108.152792297591091 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3728 % Double Excitation Contribution (+/-): 0.1743 % / 0.4529 % ||T1||/||T2|| : 12.5870 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 | | -0.451783 | | 1 1 | 2 3 | 12 | | 0.300926 | | 5 5 | 1 2 | 26 | | 0.821870 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.025696 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.025694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199372 Printed all double excitations greater than 0.015840 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7168 % Double Excitation Contribution (+/-): 0.4224 % / 0.8607 % ||T1||/||T2|| : 8.7711 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 | | 0.837836 | | 1 1 | 2 3 | 12 | | 0.347216 | | 2 2 | 1 1 | 16 | | 0.199160 | | 3 3 | 1 1 | 18 | | 0.199157 | | 5 5 | 1 2 | 26 | | 0.277570 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.031949 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.031949 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.023853 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.023855 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.040306 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.040306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198713 Printed all double excitations greater than 0.022655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1072 % Double Excitation Contribution (+/-): 0.7079 % / 1.1849 % ||T1||/||T2|| : 7.1994 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 | | 0.280848 | | 1 1 | 2 3 | 12 | | -0.626272 | | 2 2 | 1 1 | 16 | | -0.387619 | | 3 3 | 1 1 | 18 | | -0.387600 | | 5 5 | 1 2 | 26 | | 0.447922 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.036798 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.042311 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.036799 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.042306 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.036380 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.036379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198098 Printed all double excitations greater than 0.027516 ******************************************************************************* -------------------------- 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. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5776958979 15.7199050353 2 0.9948397069 27.0709654930 3 1.0827878951 29.4641574328 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.584946859160411 @@ 2 2 -108.167803050152614 @@ 2 3 -108.079854861949826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0369 % Double Excitation Contribution : 4.9631 % ||T1||/||T2|| : 4.3759 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 | | 0.966028 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.127528 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.100576 | | 2 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.044850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194974 Printed all double excitations greater than 0.044556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1630 % Double Excitation Contribution : 3.8370 % ||T1||/||T2|| : 5.0062 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 | | 0.976709 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 3 1 2 | 10 8 | 136 | -0.040295 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.053411 | | 2 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.042740 | | 6 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.042336 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.079657 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.080511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196125 Printed all double excitations greater than 0.039177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0407 % Double Excitation Contribution : 1.9593 % ||T1||/||T2|| : 7.0738 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 | | 0.979702 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | 202 | -0.053232 | | 2 1 1 1 | 2 2 3 3 | 6 12 | 204 | -0.038152 | | 6 1 5 1 | 2 1 2 3 | 17 11 | 197 | 0.031041 | | 6 1 5 1 | 2 2 1 3 | 14 12 | 212 | -0.032500 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.036394 | | 6 5 1 1 | 2 5 3 3 | 8 17 | 1048 | 0.034597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198031 Printed all double excitations greater than 0.027995 ******************************************************************************* -------------------------- 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. 5 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4705957819 12.8055626283 2 0.9690928226 26.3703571301 3 1.0453802630 28.4462439833 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.692046975220052 @@ 2 2 -108.193549934526274 @@ 2 3 -108.117262494051161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9482 % Double Excitation Contribution (+/-): 0.2726 % / 0.7792 % ||T1||/||T2|| : 9.6993 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 | | 0.983711 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.032777 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.032836 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.045428 | | 5 5 2 1 | 6 6 1 2 | 15 12 | (-) 955 | 0.020516 | | 2 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.021360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8697 % Double Excitation Contribution (+/-): 0.3438 % / 0.7865 % ||T1||/||T2|| : 9.3525 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 | | 0.973396 | +-----------------------------------------------------------------------------+ | 6 5 5 5 | 1 2 1 2 | 13 27 | (+) 481 | -0.030842 | | 2 1 3 3 | 2 5 1 1 | 7 12 | (+) 664 | -0.026729 | | 2 5 5 1 | 1 1 1 3 | 17 13 | (-) 977 | -0.023235 | | 5 1 2 5 | 2 3 1 2 | 11 32 | (-) 1351 | -0.037821 | | 5 1 2 5 | 5 3 1 2 | 14 32 | (-) 1354 | -0.037993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5012 % Double Excitation Contribution (+/-): 0.1156 % / 0.3832 % ||T1||/||T2|| : 14.1237 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 | | 0.967044 | | 1 2 | 2 1 | 8 | | 0.206967 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 2 3 | 4 12 | (-) 202 | 0.015211 | | 2 1 1 1 | 2 2 3 3 | 6 12 | (-) 204 | 0.018451 | | 6 1 5 1 | 2 2 1 3 | 14 12 | (-) 212 | 0.015329 | | 6 5 1 1 | 2 5 3 3 | 8 17 | (-) 1048 | -0.014162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014125 ******************************************************************************* -------------------------- 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. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5776958979 15.7199050353 2 0.9948397069 27.0709654930 3 1.0827878951 29.4641574328 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.584946859160411 @@ 3 2 -108.167803050152614 @@ 3 3 -108.079854861949812 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0369 % Double Excitation Contribution : 4.9631 % ||T1||/||T2|| : 4.3759 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 | | 0.966028 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.100576 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.127528 | | 3 5 5 1 | 2 5 1 2 | 18 11 | 938 | 0.044850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194974 Printed all double excitations greater than 0.044556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1630 % Double Excitation Contribution : 3.8370 % ||T1||/||T2|| : 5.0062 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 | | 0.976709 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 3 1 2 | 10 8 | 136 | -0.040295 | | 3 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.042740 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.053411 | | 7 1 1 5 | 3 3 2 2 | 6 32 | 1346 | 0.042336 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.080511 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.079657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196125 Printed all double excitations greater than 0.039177 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0407 % Double Excitation Contribution : 1.9593 % ||T1||/||T2|| : 7.0738 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 | | 0.979702 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | 235 | -0.053232 | | 1 1 3 1 | 5 3 1 3 | 12 13 | 228 | 0.031041 | | 1 1 3 1 | 2 4 1 3 | 9 14 | 243 | -0.032500 | | 7 1 5 1 | 2 3 2 3 | 17 13 | 233 | -0.038152 | | 3 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.034597 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.036394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198031 Printed all double excitations greater than 0.027995 ******************************************************************************* -------------------------- 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. 5 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4705957819 12.8055626283 2 0.9690928226 26.3703571301 3 1.0453802630 28.4462439833 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.692046975220052 @@ 3 2 -108.193549934526288 @@ 3 3 -108.117262494051161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9482 % Double Excitation Contribution (+/-): 0.2726 % / 0.7792 % ||T1||/||T2|| : 9.6993 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 | | 0.983711 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.045428 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.032777 | | 5 5 3 1 | 5 6 1 2 | 15 12 | (-) 955 | 0.020516 | | 3 5 5 1 | 2 5 1 2 | 18 11 | (-) 938 | -0.021360 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.032836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198945 Printed all double excitations greater than 0.020511 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3704 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8697 % Double Excitation Contribution (+/-): 0.3438 % / 0.7865 % ||T1||/||T2|| : 9.3525 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 | | 0.973396 | +-----------------------------------------------------------------------------+ | 7 5 5 5 | 3 2 1 2 | 15 27 | (+) 483 | -0.030842 | | 2 1 3 2 | 2 2 1 1 | 7 8 | (+) 628 | -0.026729 | | 3 5 5 1 | 2 1 2 3 | 20 13 | (-) 980 | -0.023235 | | 5 1 3 5 | 1 3 1 2 | 11 32 | (-) 1351 | -0.037993 | | 5 1 3 5 | 4 3 1 2 | 14 32 | (-) 1354 | -0.037821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.198866 Printed all double excitations greater than 0.021263 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5012 % Double Excitation Contribution (+/-): 0.1156 % / 0.3832 % ||T1||/||T2|| : 14.1237 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 | | 0.967044 | | 1 3 | 2 1 | 9 | | 0.206967 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 4 1 3 | 1 14 | (-) 235 | 0.015211 | | 1 1 3 1 | 2 4 1 3 | 9 14 | (-) 243 | 0.015329 | | 7 1 5 1 | 2 3 2 3 | 17 13 | (-) 233 | 0.018451 | | 3 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | -0.014162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014125 ******************************************************************************* -------------------------- 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. 4 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no.739 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0860667935 29.5533807960 2 1.0890551887 29.6346991648 3 1.7555665712 47.7713964748 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.076575963582840 @@ 4 2 -108.073587568424671 @@ 4 3 -107.407076185906476 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5649 % Double Excitation Contribution : 2.4351 % ||T1||/||T2|| : 6.3298 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 | | 0.698392 | | 3 2 | 1 1 | 4 | | 0.698392 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | 0.036944 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.044584 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.044584 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.036944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197550 Printed all double excitations greater than 0.031209 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7723 % Double Excitation Contribution : 2.2277 % ||T1||/||T2|| : 6.6249 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 | | 0.699155 | | 3 2 | 1 1 | 4 | | -0.699155 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 3 1 3 | 1 15 | 1158 | -0.037001 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.039752 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.039752 | | 6 7 3 3 | 1 3 1 1 | 7 24 | 1263 | 0.037001 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197760 Printed all double excitations greater than 0.029851 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.7714 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7104 % Double Excitation Contribution : 65.2896 % ||T1||/||T2|| : 0.7291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.588520 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.800170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.117831 Printed all double excitations greater than 0.161604 ******************************************************************************* -------------------------- 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. 4 Start vector guessed from diagonal ... selected element no. 6 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 1.0623076244 28.9068609174 2 1.0895738746 29.6488133260 3 1.7921030053 48.7656034217 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.100335132670963 @@ 4 2 -108.073068882530137 @@ 4 3 -107.370539751771787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.9069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3943 % Double Excitation Contribution (+/-): 0.1177 % / 0.4879 % ||T1||/||T2|| : 12.8105 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 | | 0.704911 | | 3 2 | 1 1 | 4 | | 0.704911 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 3 1 3 | 1 15 | (-) 1158 | -0.015899 | | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | -0.019691 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.019691 | | 6 7 3 3 | 1 3 1 1 | 7 24 | (-) 1263 | -0.015899 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199393 Printed all double excitations greater than 0.015565 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3053 % Double Excitation Contribution (+/-): 0.1222 % / 0.5725 % ||T1||/||T2|| : 11.9558 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 | | 0.704616 | | 3 2 | 1 1 | 4 | | -0.704616 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 1 3 1 3 | 4 15 | (-) 1161 | 0.022503 | | 7 7 2 3 | 1 3 1 1 | 4 24 | (-) 1260 | -0.022503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199304 Printed all double excitations greater than 0.016670 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 22 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 0.5289142943 14.3924900777 2 0.7319052614 19.9161552724 3 0.8589741131 23.3738746187 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.633728462748110 @@ 5 2 -108.430737495728977 @@ 5 3 -108.303668643969274 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2312 % Double Excitation Contribution : 1.7688 % ||T1||/||T2|| : 7.4521 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 | | 0.695304 | | 7 3 | 1 1 | 22 | | -0.695304 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.029376 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.030062 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.030062 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.029376 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.027363 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.036260 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.027363 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.036260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198223 Printed all double excitations greater than 0.026600 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8828 % Double Excitation Contribution : 2.1172 % ||T1||/||T2|| : 6.7994 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 | | 0.677865 | | 7 3 | 1 1 | 22 | | 0.677865 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.029831 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.029831 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.030294 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.038665 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.030294 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.038665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.197871 Printed all double excitations greater than 0.029101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8746 % Double Excitation Contribution : 4.1254 % ||T1||/||T2|| : 4.8208 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 | | 0.971732 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.041732 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.051954 | | 6 1 2 1 | 3 3 1 3 | 21 13 | 429 | 0.041068 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.043601 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.085729 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.085729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.195831 Printed all double excitations greater than 0.040622 ******************************************************************************* -------------------------- 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. 19 Start vector guessed from diagonal ... selected element no. 22 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 0.4280785439 11.6486097290 2 0.4721983323 12.8491702435 3 0.8084974353 22.0003343445 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.734564213237718 @@ 5 2 -108.690444424799253 @@ 5 3 -108.354145321806143 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6171 % Double Excitation Contribution (+/-): 0.1200 % / 0.2629 % ||T1||/||T2|| : 16.1295 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 | | 0.692960 | | 7 3 | 1 1 | 22 | | 0.692960 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003796 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004438 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.003796 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004438 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003074 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003074 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004182 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003620 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003200 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005411 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011465 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.003807 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009661 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | -0.004136 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.002726 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005707 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003409 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.002514 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003377 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003602 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004504 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006603 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003514 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | -0.003342 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004182 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003620 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003200 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005411 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003377 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003602 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.004504 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.006603 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.009960 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (+) 729 | -0.002525 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009661 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003877 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.003342 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003514 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009495 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.004136 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011465 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | -0.003807 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.002726 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.005707 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003409 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.002514 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004301 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004365 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004301 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004365 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002821 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009046 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002786 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.009046 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004707 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.002522 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003301 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002989 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004100 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003948 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002771 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004232 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005493 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.005493 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005213 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003204 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003214 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002509 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004464 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.002943 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.003939 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004475 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.006218 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003052 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003343 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002755 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.008296 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.008296 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002526 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003173 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.002755 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007806 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003839 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.009046 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.002821 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.009046 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.002786 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004707 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.002522 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003301 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002989 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.005493 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004100 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003948 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.002771 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004232 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.005493 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002755 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005213 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003214 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.004475 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.006218 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.002943 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.003939 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003343 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | 0.002509 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.004464 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.008296 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003052 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003204 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.002755 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007806 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.008296 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | 0.002526 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.003173 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003839 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003620 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003620 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.009960 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003877 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009495 | | 4 2 5 3 | 1 2 1 1 | 10 7 | (+) 1850 | 0.002525 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199617 Printed all double excitations greater than 0.002475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5977 % Double Excitation Contribution (+/-): 0.1014 % / 0.3008 % ||T1||/||T2|| : 15.7351 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 | | 0.696136 | | 7 3 | 1 1 | 22 | | -0.696136 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003626 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004601 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003626 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004601 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003002 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003002 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004249 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003892 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003608 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005604 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011685 | | 1 2 5 2 | 2 2 2 1 | 31 17 | (-) 575 | -0.003814 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.011273 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003806 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.002995 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.005342 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003772 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003513 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003698 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.004777 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.006526 | | 1 3 5 3 | 3 1 1 1 | 27 18 | (-) 605 | -0.002586 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003595 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.011694 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004422 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.002925 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004249 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003892 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003608 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.005604 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003513 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003698 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.004777 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.006526 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.002736 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.011694 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.002925 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.009013 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003662 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004422 | | 6 5 2 5 | 2 2 1 1 | 20 21 | (-) 700 | 0.002586 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003595 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.005261 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.011273 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011685 | | 7 5 3 5 | 3 1 1 1 | 24 20 | (-) 670 | 0.003814 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.003806 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.002995 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.005342 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.003772 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004088 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004319 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004088 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004319 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.002956 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.009105 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.002870 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.004801 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004900 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.002641 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003435 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.003037 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004173 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004022 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.002862 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004290 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.005358 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005297 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003188 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003230 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004013 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.003457 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.003796 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (+) 1268 | 0.002698 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.004726 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.002678 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004299 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004407 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.007103 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003476 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.002552 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003168 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002588 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003688 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.007998 | | 5 6 2 5 | 3 2 1 2 | 12 17 | (+) 1386 | 0.002570 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.003186 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.002801 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.003826 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003781 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.004801 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.002956 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.009105 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.002870 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.004900 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.002641 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003435 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.003037 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004173 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004022 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.002862 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004290 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.005358 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.002801 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004013 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005297 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (+) 1619 | -0.002793 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.003457 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003230 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.003796 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.003826 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004407 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.007103 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.002678 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004299 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003168 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (+) 1646 | -0.002698 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.004726 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003476 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002552 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.003188 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002588 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003688 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.007998 | | 5 7 3 5 | 3 2 1 2 | 13 17 | (+) 1747 | -0.002570 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | 0.003186 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.003781 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004422 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.004870 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.002871 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.002738 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003849 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.004535 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004422 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.004870 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.002871 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.002738 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.009013 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.002736 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.003662 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.005261 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003849 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.004535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.002537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9672 % Double Excitation Contribution (+/-): 0.3246 % / 0.7082 % ||T1||/||T2|| : 9.7891 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 | | 0.959434 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.036731 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.036731 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.024046 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.024046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.198965 Printed all double excitations greater than 0.020325 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4447576421 12.1024710787 2 0.9792758038 26.6474501434 3 1.0756703633 29.2704795387 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.717885115026348 @@ 6 2 -108.183366953346678 @@ 6 3 -108.086972393808992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2797 % Double Excitation Contribution : 3.7203 % ||T1||/||T2|| : 5.0872 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 | | 0.971589 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.049431 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.105889 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.083353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0435 % Double Excitation Contribution : 2.9565 % ||T1||/||T2|| : 5.7292 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 | | 0.981859 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 1 4 1 1 | 25 10 | 331 | 0.038406 | | 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.042497 | | 5 4 1 3 | 6 1 2 1 | 12 12 | 386 | -0.037781 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.048336 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | -0.048341 | | 2 1 5 1 | 1 5 1 3 | 17 15 | 909 | -0.045134 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.061533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197021 Printed all double excitations greater than 0.034389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6398 % Double Excitation Contribution : 4.3602 % ||T1||/||T2|| : 4.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.969625 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 5 1 1 | 1 11 | 341 | 0.050598 | | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.087882 | | 5 4 1 3 | 3 1 2 1 | 9 12 | 383 | 0.087986 | | 5 6 1 5 | 1 2 1 2 | 1 17 | 545 | -0.046658 | | 5 6 1 5 | 6 2 2 2 | 12 17 | 556 | -0.047271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041762 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3863111178 10.5120602510 2 0.9560468832 26.0153590612 3 1.0578953096 28.7867957226 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.776331639297211 @@ 6 2 -108.206595873909691 @@ 6 3 -108.104747447528680 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0980 % Double Excitation Contribution (+/-): 0.2620 % / 0.6400 % ||T1||/||T2|| : 10.4814 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 | | 0.984481 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.028772 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.040185 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1723 % Double Excitation Contribution (+/-): 0.2229 % / 0.6048 % ||T1||/||T2|| : 10.9460 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 | | 0.975052 | +-----------------------------------------------------------------------------+ | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.023398 | | 5 1 2 1 | 6 5 1 3 | 15 15 | (-) 907 | 0.024941 | | 2 1 5 1 | 1 5 1 3 | 17 15 | (-) 909 | 0.021805 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.020056 | | 5 3 3 2 | 4 2 1 1 | 14 5 | (+) 1326 | 0.021596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8162 % Double Excitation Contribution (+/-): 0.3329 % / 0.8509 % ||T1||/||T2|| : 9.1365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.960185 | | 6 1 | 2 3 | 8 | | -0.208803 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (+) 329 | 0.031773 | | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.038735 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (+) 383 | 0.027993 | | 5 4 1 3 | 3 1 2 1 | 9 12 | (-) 383 | 0.039846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021760 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4447576421 12.1024710787 2 0.9792758038 26.6474501434 3 1.0756703633 29.2704795387 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.717885115026348 @@ 7 2 -108.183366953346678 @@ 7 3 -108.086972393809006 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2797 % Double Excitation Contribution : 3.7203 % ||T1||/||T2|| : 5.0872 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 | | 0.971589 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.049431 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.105889 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.083353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196244 Printed all double excitations greater than 0.038576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0435 % Double Excitation Contribution : 2.9565 % ||T1||/||T2|| : 5.7292 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 | | 0.981859 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 5 2 1 | 12 12 | 386 | 0.038406 | | 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.042497 | | 1 1 5 3 | 3 3 1 1 | 27 10 | 333 | -0.037781 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.048336 | | 7 2 1 2 | 3 2 2 1 | 6 17 | 1118 | -0.045134 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | -0.048341 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.061533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197021 Printed all double excitations greater than 0.034389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6398 % Double Excitation Contribution : 4.3602 % ||T1||/||T2|| : 4.6835 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.969625 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.087882 | | 6 1 2 3 | 3 5 1 1 | 21 12 | 395 | 0.050598 | | 7 1 3 3 | 2 3 1 1 | 23 10 | 329 | 0.087986 | | 5 7 1 5 | 1 2 1 2 | 1 17 | 545 | -0.046658 | | 5 7 1 5 | 6 2 2 2 | 12 17 | 556 | -0.047271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195591 Printed all double excitations greater than 0.041762 ******************************************************************************* -------------------------- 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. 19 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3863111178 10.5120602510 2 0.9560468832 26.0153590612 3 1.0578953096 28.7867957226 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.776331639297211 @@ 7 2 -108.206595873909691 @@ 7 3 -108.104747447528695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5121 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0980 % Double Excitation Contribution (+/-): 0.2620 % / 0.6400 % ||T1||/||T2|| : 10.4814 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 | | 0.984481 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.028772 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028686 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.040185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199096 Printed all double excitations greater than 0.018995 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0154 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1723 % Double Excitation Contribution (+/-): 0.2229 % / 0.6048 % ||T1||/||T2|| : 10.9460 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 | | 0.975052 | +-----------------------------------------------------------------------------+ | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.023398 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (+) 1118 | -0.021596 | | 7 2 1 2 | 3 2 2 1 | 6 17 | (-) 1118 | 0.021805 | | 7 2 1 2 | 2 2 3 1 | 8 17 | (-) 1120 | 0.024941 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.020056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8162 % Double Excitation Contribution (+/-): 0.3329 % / 0.8509 % ||T1||/||T2|| : 9.1365 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.960185 | | 7 1 | 2 3 | 8 | | -0.208803 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 3 5 2 1 | 9 12 | (+) 383 | 0.031773 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.038735 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (+) 329 | 0.027993 | | 7 1 3 3 | 2 3 1 1 | 23 10 | (-) 329 | 0.039846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021760 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5120483773 13.9335451300 2 0.5289142214 14.3924880913 3 1.3239172390 36.0256206526 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.650594379754452 @@ 8 2 -108.633728535747437 @@ 8 3 -107.838725518097590 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5930 % Double Excitation Contribution : 1.4070 % ||T1||/||T2|| : 8.3710 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 | | -0.695096 | | 7 2 | 1 1 | 4 | | 0.695098 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.005908 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.005908 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007144 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.009229 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007144 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.009229 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.009799 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.005543 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.010933 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014761 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007512 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.019222 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.009138 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.011103 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007979 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.010145 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008973 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007979 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.009799 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.005543 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007513 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.019223 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.010932 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014761 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.009138 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.010145 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008973 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.011103 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008155 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008661 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008155 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008661 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.018959 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005012 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.018959 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010244 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005489 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.006252 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.011561 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.008495 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.008221 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.005938 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.008863 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.011560 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.007982 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.006983 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.007455 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.007455 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.005574 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | -0.004918 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.007982 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.006983 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.017010 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | 0.004918 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.017010 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.005574 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.007802 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005012 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.018960 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.018960 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010244 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005489 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.006253 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.008495 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.008221 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.005938 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.008863 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.011561 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.011561 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.005574 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.007982 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.006983 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.006983 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | -0.004918 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.007982 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.017010 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.007455 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.007455 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.005574 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | -0.004918 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.017010 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.007802 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.009799 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.010867 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.006810 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.009138 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007606 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.011658 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.013277 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.005543 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.007970 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.004900 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.015670 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.010981 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.007584 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005161 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.014287 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.011271 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.006123 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.016628 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.005543 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.010868 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.006810 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.014288 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.009799 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.011271 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.011658 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.007971 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.004900 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.016628 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.010981 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.007584 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005161 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.006123 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.009138 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.015670 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007606 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.013277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198588 Printed all double excitations greater than 0.004745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2311 % Double Excitation Contribution : 1.7689 % ||T1||/||T2|| : 7.4520 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 | | 0.695304 | | 7 2 | 1 1 | 4 | | 0.695303 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.027360 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.036267 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.027360 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.036269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198223 Printed all double excitations greater than 0.026600 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0256 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4388 % Double Excitation Contribution : 4.5612 % ||T1||/||T2|| : 4.5743 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 | | 0.685701 | | 7 2 | 2 1 | 5 | | 0.685821 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.052799 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.063553 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.063562 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.052791 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | 0.054750 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | 0.046860 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.054744 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.046854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195386 Printed all double excitations greater than 0.042714 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 8 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4722002700 12.8492229707 2 0.5093597310 13.8603833427 3 1.3053612915 35.5206876349 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.690442487107433 @@ 8 2 -108.653283026047987 @@ 8 3 -107.857281465633008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5978 % Double Excitation Contribution (+/-): 0.1014 % / 0.3008 % ||T1||/||T2|| : 15.7364 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 | | 0.696129 | | 7 2 | 1 1 | 4 | | 0.696143 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003001 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003002 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003626 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004602 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003625 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004602 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003894 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.005002 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006813 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.005742 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008271 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003764 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003684 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.005341 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004334 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003685 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003894 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.009011 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.005745 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.005260 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008271 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.005001 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006813 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.002735 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.005342 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.003662 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004334 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003763 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004087 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004319 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004086 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004319 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.009105 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.002954 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.004801 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.002871 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.004895 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.002640 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003435 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.003036 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.005356 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004174 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004023 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.002861 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004290 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005297 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.003188 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003230 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.003796 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.002802 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.003828 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004012 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.003458 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (+) 520 | 0.002697 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.004726 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003849 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.002677 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004298 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004406 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.007103 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003475 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.002552 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003168 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.007997 | | 5 7 2 5 | 4 2 1 2 | 13 17 | (+) 639 | 0.002569 | | 5 7 2 5 | 2 3 1 2 | 11 18 | (+) 657 | -0.003186 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002588 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003687 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.003781 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.002955 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.004801 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.002871 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.009105 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.004897 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.002640 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003435 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.003036 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004174 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004023 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.002862 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004290 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.005356 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002588 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004012 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005298 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (+) 873 | -0.002794 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.003458 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003687 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004407 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.007103 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.002677 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004298 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003168 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.007997 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003475 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.002551 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.003188 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003230 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.003796 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (+) 898 | 0.002697 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.004725 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.002802 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.003828 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003849 | | 8 6 2 5 | 1 3 1 2 | 10 18 | (+) 1016 | -0.003186 | | 5 6 3 5 | 2 2 1 2 | 12 17 | (+) 998 | 0.002570 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.003781 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004422 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.004870 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.005106 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.003352 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.004534 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003512 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003697 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003608 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.005603 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.004776 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.006524 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.002870 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.002738 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.003805 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006106 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.005341 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.003771 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004248 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.007513 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.004106 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.002994 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.008171 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.002869 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.002738 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004248 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.009011 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.005107 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.005260 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.003352 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.007514 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004422 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.004870 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.004106 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003608 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.005604 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.003806 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.002736 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.008171 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.003662 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.005341 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.003771 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.002995 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.004535 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006106 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003512 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003697 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.004775 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.006524 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199597 Printed all double excitations greater than 0.002537 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8604 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4496 % Double Excitation Contribution (+/-): 0.1265 % / 0.4239 % ||T1||/||T2|| : 13.4420 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 | | 0.698004 | | 7 2 | 1 1 | 4 | | -0.698003 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.017814 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.017814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.199449 Printed all double excitations greater than 0.014838 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8654 % Double Excitation Contribution (+/-): 0.1883 % / 0.9463 % ||T1||/||T2|| : 9.3346 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 | | 0.694205 | | 7 2 | 2 1 | 5 | | 0.694156 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.021496 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.026853 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.026848 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.021500 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | -0.022382 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | -0.022391 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021304 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 : -109.1626427570975579 Iter. 1: Coupled cluster CCSD energy : -109.1638699891594797 Iter. 2: Coupled cluster CCSD energy : -109.1697232377554769 Iter. 3: Coupled cluster CCSD energy : -109.1700097209359939 Iter. 4: Coupled cluster CCSD energy : -109.1701937947102437 Iter. 5: Coupled cluster CCSD energy : -109.1702173060041474 Iter. 6: Coupled cluster CCSD energy : -109.1702183635929089 Iter. 7: Coupled cluster CCSD energy : -109.1702190105337138 Iter. 8: Coupled cluster CCSD energy : -109.1702190040087288 CCSD energy converged to within 0.10D-07 is -109.170219004009 Final 2-norm of the CC vector function: 2.32331981D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8808190399 Total RSTAR energy: -109.1626427571 Total CCSD energy: -109.1702190040 +--------------------------------------------+ ! 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 0.9364811378 25.4829480459 2 0.9679105109 26.3381847942 3 0.9935235139 27.0351500593 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.233737866215421 @@ 1 2 -108.202308493063299 @@ 1 3 -108.176695490073911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4829 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.9200 % Double Excitation Contribution : 19.0800 % ||T1||/||T2|| : 2.0594 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 | | -0.242634 | | 5 5 | 1 2 | 26 | | 0.827631 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.141333 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.141334 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.093364 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.093361 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.191899 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.191909 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9354 Printed all single excitations greater than 0.179911 Printed all double excitations greater than 0.087361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1059 % Double Excitation Contribution : 45.8941 % ||T1||/||T2|| : 1.0858 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 | | 0.596404 | | 2 2 | 1 1 | 16 | | 0.204370 | | 3 3 | 1 1 | 18 | | 0.204641 | | 5 5 | 1 2 | 26 | | -0.299415 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.202528 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.202535 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.386249 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.386278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.147113 Printed all double excitations greater than 0.135490 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3388 % Double Excitation Contribution : 11.6612 % ||T1||/||T2|| : 2.7524 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 | | 0.823459 | | 5 5 | 1 2 | 26 | | 0.429156 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | 0.073054 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | 0.073060 | | 1 6 5 2 | 1 1 2 1 | 30 19 | 1337 | 0.095138 | | 1 7 5 3 | 1 1 2 1 | 30 22 | 1340 | 0.095134 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.147873 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | 0.147891 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.187977 Printed all double excitations greater than 0.068297 -------------------------- 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 0.8658927650 23.5621407120 2 0.9593008981 26.1039053119 3 1.0123100846 27.5463586522 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.304326239045594 @@ 1 2 -108.210918105881021 @@ 1 3 -108.157908919390437 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9690 % Double Excitation Contribution (+/-): 0.1337 % / 0.8973 % ||T1||/||T2|| : 9.7974 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 | | -0.464030 | | 1 1 | 2 3 | 12 | | 0.312538 | | 5 5 | 1 2 | 26 | | 0.808974 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.029387 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.029387 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.031448 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.031448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5748 % Double Excitation Contribution (+/-): 0.3120 % / 1.1132 % ||T1||/||T2|| : 8.3165 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 | | 0.802950 | | 1 1 | 2 3 | 12 | | 0.419319 | | 2 2 | 1 1 | 16 | | 0.219398 | | 3 3 | 1 1 | 18 | | 0.219397 | | 5 5 | 1 2 | 26 | | 0.243337 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.024795 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.024795 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.042368 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.042368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9904 Printed all single excitations greater than 0.198570 Printed all double excitations greater than 0.023877 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2460 % Double Excitation Contribution (+/-): 0.5230 % / 1.2310 % ||T1||/||T2|| : 7.4841 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 | | 0.335867 | | 1 1 | 2 3 | 12 | | -0.377676 | | 2 2 | 1 1 | 16 | | -0.521375 | | 3 3 | 1 1 | 18 | | -0.521363 | | 5 5 | 1 2 | 26 | | 0.419626 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.027407 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.035553 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.027407 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.035553 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.029019 | | 1 6 5 2 | 2 1 2 1 | 31 19 | (-) 1367 | 0.026924 | | 1 7 5 3 | 2 1 2 1 | 31 22 | (-) 1370 | 0.026924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198238 Printed all double excitations greater than 0.026488 ******************************************************************************* -------------------------- 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 0.5645487760 15.3621536490 2 0.9851807745 26.8081325702 3 1.0401741198 28.3045776200 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.605670228008762 @@ 2 2 -108.185038229545029 @@ 2 3 -108.130044884176883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3933 % Double Excitation Contribution : 9.6067 % ||T1||/||T2|| : 3.0675 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 | | 0.941635 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.208486 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.123830 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.083814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6635 % Double Excitation Contribution : 11.3365 % ||T1||/||T2|| : 2.7966 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 | | 0.936013 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.179994 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.069615 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.088539 | | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.073715 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.083325 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.134892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188323 Printed all double excitations greater than 0.067340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0657 % Double Excitation Contribution : 83.9343 % ||T1||/||T2|| : 0.4375 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 | | -0.235086 | | 2 1 | 1 3 | 5 | | 0.273071 | | 6 5 | 1 2 | 16 | | 0.170529 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.565501 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.641753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.080164 Printed all double excitations greater than 0.183231 ******************************************************************************* -------------------------- 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 0.4658395832 12.6761398794 2 0.9460279121 25.7427289888 3 0.9720348038 26.4504125119 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.704379420780668 @@ 2 2 -108.224191091933235 @@ 2 3 -108.198184200199989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5194 % Double Excitation Contribution (+/-): 0.2162 % / 1.2643 % ||T1||/||T2|| : 8.1573 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 | | 0.981163 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.036218 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.032338 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.064268 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.030215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2864 % Double Excitation Contribution (+/-): 5.2424 % / 27.4712 % ||T1||/||T2|| : 1.4342 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 | | 0.808184 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.342319 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.217369 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.349608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.164057 Printed all double excitations greater than 0.114392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6660 % Double Excitation Contribution (+/-): 3.1517 % / 11.1823 % ||T1||/||T2|| : 2.4447 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 | | 0.901436 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.182340 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.163664 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.248298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.185112 Printed all double excitations greater than 0.075721 ******************************************************************************* -------------------------- 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 0.5645487760 15.3621536490 2 0.9851807745 26.8081325702 3 1.0401741198 28.3045776200 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.605670228008776 @@ 3 2 -108.185038229545015 @@ 3 3 -108.130044884176883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3933 % Double Excitation Contribution : 9.6067 % ||T1||/||T2|| : 3.0675 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 | | 0.941635 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.123830 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.208486 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.083814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.190151 Printed all double excitations greater than 0.061989 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6635 % Double Excitation Contribution : 11.3365 % ||T1||/||T2|| : 2.7966 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 | | 0.936013 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.179994 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | -0.069615 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.088539 | | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.083325 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.073715 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.134892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.188323 Printed all double excitations greater than 0.067340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3046 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.0657 % Double Excitation Contribution : 83.9343 % ||T1||/||T2|| : 0.4375 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 | | -0.235086 | | 3 1 | 1 3 | 5 | | 0.273071 | | 7 5 | 1 2 | 16 | | 0.170529 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.565501 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.641753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9437 Printed all single excitations greater than 0.080164 Printed all double excitations greater than 0.183231 ******************************************************************************* -------------------------- 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 0.4658395832 12.6761398794 2 0.9460279121 25.7427289888 3 0.9720348038 26.4504125119 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.704379420780668 @@ 3 2 -108.224191091933221 @@ 3 3 -108.198184200199989 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5194 % Double Excitation Contribution (+/-): 0.2162 % / 1.2643 % ||T1||/||T2|| : 8.1573 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 | | 0.981163 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.064268 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.036218 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.032338 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.030215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198514 Printed all double excitations greater than 0.024336 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7427 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.2864 % Double Excitation Contribution (+/-): 5.2424 % / 27.4712 % ||T1||/||T2|| : 1.4342 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 | | 0.808184 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.342319 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.217369 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.349608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.164057 Printed all double excitations greater than 0.114392 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4504 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6660 % Double Excitation Contribution (+/-): 3.1517 % / 11.1823 % ||T1||/||T2|| : 2.4447 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 | | 0.901436 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.182340 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.163664 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.248298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.185112 Printed all double excitations greater than 0.075721 ******************************************************************************* -------------------------- 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 0.9392008773 25.5569559230 2 1.0610857264 28.8736113798 3 1.0681575725 29.0660461027 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.231018126691225 @@ 4 2 -108.109133277642997 @@ 4 3 -108.102061431484913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5570 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3744 % Double Excitation Contribution : 99.6256 % ||T1||/||T2|| : 0.0613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.052953 | | 8 5 | 1 2 | 9 | | 0.029788 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.486255 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.846810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.012238 Printed all double excitations greater than 0.199625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8736 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0743 % Double Excitation Contribution : 10.9257 % ||T1||/||T2|| : 2.8553 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 | | 0.666950 | | 3 2 | 1 1 | 4 | | 0.666950 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.127822 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | 0.075707 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.100892 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.127822 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.100892 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.075707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9768 Printed all single excitations greater than 0.188758 Printed all double excitations greater than 0.066108 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6596 % Double Excitation Contribution : 7.3404 % ||T1||/||T2|| : 3.5529 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 | | 0.680464 | | 3 2 | 1 1 | 4 | | -0.680464 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.080517 | | 7 5 2 1 | 1 3 1 3 | 4 15 | 1161 | -0.060172 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.080517 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.080517 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.080517 | | 7 7 2 3 | 1 3 1 1 | 4 24 | 1260 | 0.060172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.192520 Printed all double excitations greater than 0.054186 ******************************************************************************* -------------------------- 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 0.9096918988 24.7539757717 2 1.0201794413 27.7604947399 3 1.0484000618 28.5284168887 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.260527105180543 @@ 4 2 -108.150039562722654 @@ 4 3 -108.121818942159479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution (+/-): 0.5823 % / 99.4164 % ||T1||/||T2|| : 0.0037 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 | | 0.002492 | | 2 3 | 2 1 | 7 | | 0.000772 | | 3 2 | 1 1 | 4 | | -0.002492 | | 3 2 | 2 1 | 5 | | -0.000772 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.479078 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.848160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.000738 Printed all double excitations greater than 0.199999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.9523 % Double Excitation Contribution (+/-): 0.1157 % / 70.9320 % ||T1||/||T2|| : 0.6384 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 | | 0.380007 | | 3 2 | 1 1 | 4 | | 0.380007 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.433670 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.369559 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.433670 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.369559 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.107615 Printed all double excitations greater than 0.168580 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8727 % Double Excitation Contribution (+/-): 0.1354 % / 3.9919 % ||T1||/||T2|| : 4.8196 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 | | 0.692257 | | 3 2 | 1 1 | 4 | | 0.692257 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.054185 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.108035 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.054185 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.108035 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195829 Printed all double excitations greater than 0.040632 ******************************************************************************* -------------------------- 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 0.5207816080 14.1711884249 2 0.7318170487 19.9137548841 3 0.8598894074 23.3987810419 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.649437396003634 @@ 5 2 -108.438401955290416 @@ 5 3 -108.310329596643285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8930 % Double Excitation Contribution : 3.1070 % ||T1||/||T2|| : 5.5844 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 | | 0.690230 | | 7 3 | 1 1 | 22 | | -0.690230 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 2 1 | 31 17 | 575 | -0.036784 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | 0.035437 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | -0.035437 | | 7 5 3 5 | 3 1 1 1 | 24 20 | 670 | 0.036784 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.038824 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.066165 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.038824 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.066165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035253 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9125 % Double Excitation Contribution : 3.0875 % ||T1||/||T2|| : 5.6026 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 | | 0.672187 | | 7 3 | 1 1 | 22 | | 0.672187 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.040883 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.061275 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.040883 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196888 Printed all double excitations greater than 0.035143 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5652 % Double Excitation Contribution : 5.4348 % ||T1||/||T2|| : 4.1713 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 | | 0.960357 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.052995 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.070301 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.056487 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.085546 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.085546 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.047912 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.047912 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194489 Printed all double excitations greater than 0.046625 ******************************************************************************* -------------------------- 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 0.4186957079 11.3932897735 2 0.4664995334 12.6940980373 3 0.8052180141 21.9110967542 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.751523296154616 @@ 5 2 -108.703719470601698 @@ 5 3 -108.365000989917789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3933 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5142 % Double Excitation Contribution (+/-): 0.1234 % / 0.3624 % ||T1||/||T2|| : 14.3129 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 | | 0.692314 | | 7 3 | 1 1 | 22 | | 0.692314 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003303 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003303 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004053 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004603 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004053 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004603 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003426 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003426 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.003991 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003660 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.002940 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.005717 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010625 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.008204 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003232 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006650 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004398 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003280 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003753 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005322 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008105 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003161 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.003991 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003660 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.002940 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.005717 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003280 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003753 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005322 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008105 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.009967 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.008204 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003799 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003161 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.010054 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.010625 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003232 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006650 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004398 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004991 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004781 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004991 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004781 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003161 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.010846 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003257 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.010846 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002942 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002942 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005668 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003577 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003233 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004068 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004240 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.002933 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004425 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004537 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003217 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004905 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007484 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003092 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007484 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005169 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003138 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003252 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003045 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006216 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003654 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004557 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.002849 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003257 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.010581 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003648 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004478 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003694 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003090 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010416 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010416 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002977 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003090 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007852 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005192 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.010846 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003161 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.010846 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003257 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002942 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.005668 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003577 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003233 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004068 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007484 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004240 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004425 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004537 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003217 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004905 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002942 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.002933 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007484 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003092 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003045 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003090 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005169 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003252 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003257 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.010581 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003654 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004557 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003694 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006216 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.002849 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010416 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003648 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004478 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003138 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003090 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007852 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010416 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002977 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005192 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003660 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003660 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.009967 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003799 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.010054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199514 Printed all double excitations greater than 0.002788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4856 % Double Excitation Contribution (+/-): 0.0886 % / 0.4258 % ||T1||/||T2|| : 13.9074 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 | | 0.695479 | | 7 3 | 1 1 | 22 | | -0.695479 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003115 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003115 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004002 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004657 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.004002 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004657 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003550 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003550 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004316 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003854 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003033 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006509 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.010561 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.013073 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004284 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003550 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006190 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004714 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003506 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003520 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005142 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008045 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003088 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013051 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004742 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003415 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004316 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003854 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003033 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.006509 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003506 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003520 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005142 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008045 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003328 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013051 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003415 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.006350 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002998 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004742 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003088 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.003773 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.013073 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.010561 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004284 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003550 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006190 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004714 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004804 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004600 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004804 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004600 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003198 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011071 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003319 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005025 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002992 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005637 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003780 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003545 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004181 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004244 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003143 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004556 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004624 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003287 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004877 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007458 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003118 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005067 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002953 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003169 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003057 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004919 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004047 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004613 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006371 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003204 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004777 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003674 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011200 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003742 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004596 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003399 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.002939 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003675 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010198 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003310 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004096 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005105 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005025 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003198 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011071 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003319 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.002992 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005637 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003780 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003545 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004181 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004244 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004556 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004624 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003287 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004877 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003143 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007458 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003118 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003057 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003310 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004919 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005067 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004047 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003169 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004613 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004096 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.003674 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.011200 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003204 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.004777 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003399 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006371 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003742 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004596 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002953 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | -0.002939 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003675 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010198 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005105 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004582 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006526 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003236 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004438 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003651 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003833 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006693 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003426 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004582 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006526 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003236 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004438 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.006350 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003651 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003328 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003426 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002998 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.003773 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003833 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006693 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.002869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9111 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4149 % Double Excitation Contribution (+/-): 0.2327 % / 1.3524 % ||T1||/||T2|| : 7.8796 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 | | 0.952592 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.037857 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.037857 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.039939 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.027151 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.039939 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.027151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.198409 Printed all double excitations greater than 0.025180 ******************************************************************************* -------------------------- 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 0.4418584095 12.0235789471 2 0.9663098990 26.2946299268 3 1.0607057101 28.8632706115 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.728360594517710 @@ 6 2 -108.203909105038790 @@ 6 3 -108.109513293899056 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5829 % Double Excitation Contribution : 5.4171 % ||T1||/||T2|| : 4.1785 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 | | 0.963019 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 2 2 1 | 12 8 | 250 | 0.047615 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.144530 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.091287 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.051943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1968 % Double Excitation Contribution : 5.8032 % ||T1||/||T2|| : 4.0289 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 | | 0.964622 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.049273 | | 1 1 5 2 | 2 4 1 1 | 26 10 | 332 | -0.050566 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.077596 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.051150 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.055413 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.080396 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.070018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194110 Printed all double excitations greater than 0.048180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0593 % Double Excitation Contribution : 23.9407 % ||T1||/||T2|| : 1.7824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.786867 | | 6 1 | 1 2 | 4 | | 0.332775 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.322251 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.243152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.174424 Printed all double excitations greater than 0.097859 ******************************************************************************* -------------------------- 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 0.3840379334 10.4502037559 2 0.9448110917 25.7096176219 3 1.0283307549 27.9823032675 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.786181070646009 @@ 6 2 -108.225407912315305 @@ 6 3 -108.141888249070533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8806 % Double Excitation Contribution (+/-): 0.2174 % / 0.9020 % ||T1||/||T2|| : 9.3988 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 | | 0.982917 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.029893 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.051329 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.028325 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3877 % Double Excitation Contribution (+/-): 0.2207 % / 1.3917 % ||T1||/||T2|| : 7.8116 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 | | 0.975600 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.046464 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.028381 | | 5 1 2 1 | 1 5 1 3 | 10 15 | (-) 902 | -0.028591 | | 6 2 1 2 | 2 1 2 1 | 5 16 | (-) 917 | 0.026532 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.040006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.5522 % Double Excitation Contribution (+/-): 5.3160 % / 33.1318 % ||T1||/||T2|| : 1.2653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.705213 | | 6 1 | 1 2 | 4 | | -0.297037 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.342475 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.219682 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.415824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.156910 Printed all double excitations greater than 0.124013 ******************************************************************************* -------------------------- 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 0.4418584095 12.0235789471 2 0.9663098990 26.2946299268 3 1.0607057101 28.8632706115 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.728360594517724 @@ 7 2 -108.203909105038790 @@ 7 3 -108.109513293899042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5829 % Double Excitation Contribution : 5.4171 % ||T1||/||T2|| : 4.1785 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 | | 0.963019 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 1 2 1 | 12 8 | 250 | 0.047615 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.144530 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.091287 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.051943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194507 Printed all double excitations greater than 0.046549 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1968 % Double Excitation Contribution : 5.8032 % ||T1||/||T2|| : 4.0289 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 | | 0.964622 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.049273 | | 5 1 1 3 | 1 5 3 1 | 13 12 | 387 | -0.050566 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.077596 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.051150 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.055413 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.080396 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.070018 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.194110 Printed all double excitations greater than 0.048180 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0593 % Double Excitation Contribution : 23.9407 % ||T1||/||T2|| : 1.7824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.786867 | | 7 1 | 1 2 | 4 | | 0.332775 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.322251 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.243152 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9449 Printed all single excitations greater than 0.174424 Printed all double excitations greater than 0.097859 ******************************************************************************* -------------------------- 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 0.3840379334 10.4502037559 2 0.9448110917 25.7096176219 3 1.0283307549 27.9823032675 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.786181070646009 @@ 7 2 -108.225407912315305 @@ 7 3 -108.141888249070533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8806 % Double Excitation Contribution (+/-): 0.2174 % / 0.9020 % ||T1||/||T2|| : 9.3988 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 | | 0.982917 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.029893 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.028325 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.051329 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198877 Printed all double excitations greater than 0.021160 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3877 % Double Excitation Contribution (+/-): 0.2207 % / 1.3917 % ||T1||/||T2|| : 7.8116 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 | | 0.975600 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.046464 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.028381 | | 7 2 1 2 | 1 2 1 1 | 1 17 | (-) 1113 | -0.028591 | | 5 2 3 2 | 6 2 1 1 | 16 17 | (-) 1128 | 0.026532 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.040006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198381 Printed all double excitations greater than 0.025396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9823 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.5522 % Double Excitation Contribution (+/-): 5.3160 % / 33.1318 % ||T1||/||T2|| : 1.2653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.705213 | | 7 1 | 1 2 | 4 | | -0.297037 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.342475 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.219682 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.415824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.156910 Printed all double excitations greater than 0.124013 ******************************************************************************* -------------------------- 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 0.5082193575 13.8293521999 2 0.5207815245 14.1711861513 3 1.1438741139 31.1263980021 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.661999646506430 @@ 8 2 -108.649437479555829 @@ 8 3 -108.026344890073560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0627 % Double Excitation Contribution : 1.9373 % ||T1||/||T2|| : 7.1147 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 | | -0.692999 | | 7 2 | 1 1 | 4 | | 0.692999 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006519 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006519 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005996 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005996 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007682 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008975 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007682 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008975 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012618 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.008935 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.013732 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.014206 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.008133 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020587 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013497 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014121 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007691 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012105 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008954 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007691 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012618 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.008935 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.008133 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020587 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.013732 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.014206 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013497 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012105 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008954 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014121 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.009197 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008877 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.009197 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008877 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.021547 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.021547 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.010919 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.007686 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008302 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.014889 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.006699 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009024 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009450 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.006686 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009434 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.014889 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005705 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009850 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.005867 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008280 | | 6 1 1 3 | 1 4 1 1 | 1 11 | 507 | -0.005613 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009176 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009176 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006214 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009850 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008280 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.020986 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005964 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.020986 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006214 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010828 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.021547 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.021547 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.010919 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.007686 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008302 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.006699 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009024 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009450 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.006686 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009434 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.014889 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.014889 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006214 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009850 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.005867 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008280 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008280 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005705 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009850 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005964 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.020986 | | 3 1 5 2 | 1 5 2 1 | 19 11 | 885 | 0.005613 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009176 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009176 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006214 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.020986 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010828 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012618 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.011286 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013497 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.006954 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.013703 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.015840 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.008935 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.009235 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.017714 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012373 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008932 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005724 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.010257 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017666 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007052 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019731 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.008935 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.011286 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.010257 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012618 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017666 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.013703 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.009235 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019731 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012373 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008932 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005724 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007052 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013497 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.017714 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.006954 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.015840 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.005567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8930 % Double Excitation Contribution : 3.1070 % ||T1||/||T2|| : 5.5844 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 | | 0.690230 | | 7 2 | 1 1 | 4 | | 0.690230 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.038824 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.066166 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.038824 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.066166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196869 Printed all double excitations greater than 0.035253 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0294 % Double Excitation Contribution : 99.9706 % ||T1||/||T2|| : 0.0171 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 | | -0.007371 | | 6 3 | 2 1 | 8 | | 0.009614 | | 7 2 | 1 1 | 4 | | 0.007371 | | 7 2 | 2 1 | 5 | | -0.009614 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.681811 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.681811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.003427 Printed all double excitations greater than 0.199971 ******************************************************************************* -------------------------- 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 0.4664995508 12.6940985110 2 0.4996229562 13.5954322225 3 0.9646116455 26.2484180994 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.703719453194665 @@ 8 2 -108.670596047765287 @@ 8 3 -108.205607358497161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4856 % Double Excitation Contribution (+/-): 0.0886 % / 0.4258 % ||T1||/||T2|| : 13.9075 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 | | 0.695479 | | 7 2 | 1 1 | 4 | | 0.695478 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003550 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003550 | | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003116 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003116 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.004002 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004657 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.004002 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004657 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003854 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004486 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006378 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007127 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008246 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003670 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003512 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006731 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004318 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003512 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003854 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.006350 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007127 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.003773 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008246 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004486 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006378 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003328 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006731 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002998 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004318 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003670 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004805 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004600 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004804 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004600 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011071 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003199 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005025 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003319 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005637 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003780 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003545 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004181 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007458 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004243 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004556 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004624 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003287 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004877 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.002992 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003142 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003118 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003057 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005067 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002953 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003169 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004613 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003310 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004096 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004919 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004047 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006371 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003833 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003204 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.004777 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.003674 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.011199 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003741 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004596 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003399 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010198 | | 8 7 3 5 | 1 2 1 1 | 16 14 | (-) 582 | 0.002939 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003675 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005105 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003199 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005025 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003319 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011071 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.002992 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005637 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003780 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003545 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004181 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004242 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003143 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004556 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004624 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003287 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004878 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003118 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007458 | | 7 1 1 2 | 2 3 3 1 | 8 9 | (-) 834 | 0.002939 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004919 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005067 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004047 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003057 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003675 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.003675 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.011199 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003204 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.004777 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003399 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010198 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003741 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004596 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002953 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003169 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004613 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006371 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003310 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004096 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003833 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005105 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004582 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006526 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.005261 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006693 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003506 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003520 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003033 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.006507 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005142 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008046 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003236 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004438 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004282 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.005955 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006191 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004714 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004316 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.007085 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006261 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003550 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009746 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003236 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004439 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004316 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.006351 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.003773 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.005261 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.007085 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004582 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006526 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006261 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003034 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.006507 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004281 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003328 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009746 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002998 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006191 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004714 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003550 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006693 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.005955 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003506 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003520 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005142 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008046 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199485 Printed all double excitations greater than 0.002869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0998 % Double Excitation Contribution (+/-): 0.1119 % / 0.7883 % ||T1||/||T2|| : 10.4922 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 | | 0.696393 | | 7 2 | 1 1 | 4 | | -0.696393 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.019704 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.033619 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.019704 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.033619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199098 Printed all double excitations greater than 0.018976 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5774 % Double Excitation Contribution (+/-): 0.3979 % / 98.0247 % ||T1||/||T2|| : 0.1266 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 | | -0.081709 | | 8 1 | 1 3 | 3 | | 0.095227 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.686324 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.686327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.025119 Printed all double excitations greater than 0.198416 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 : -109.1702190040087288 Iter. 1: Coupled cluster CC3 energy : -109.1789431558885184 Iter. 2: Coupled cluster CC3 energy : -109.1786914438778950 Iter. 3: Coupled cluster CC3 energy : -109.1789334557661277 Iter. 4: Coupled cluster CC3 energy : -109.1789407358453730 Iter. 5: Coupled cluster CC3 energy : -109.1789415758989037 Iter. 6: Coupled cluster CC3 energy : -109.1789423632096572 Iter. 7: Coupled cluster CC3 energy : -109.1789425828761040 Iter. 8: Coupled cluster CC3 energy : -109.1789426440418822 Iter. 9: Coupled cluster CC3 energy : -109.1789426491622379 CC3 energy converged to within 0.10D-07 is -109.178942649162 Final 2-norm of the CC vector function: 1.14238764D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8808190399 Total RSTAR energy: -109.1702190040 Total CC3 energy: -109.1789426492 +--------------------------------------------+ ! 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= 0.993524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8521711208 23.1887557805 2 0.8791874823 23.9239083722 3 0.9335363610 25.4028165942 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.326771528370841 @@ 1 2 -108.299755166907119 @@ 1 3 -108.245406288123277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1888 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5206 % Double Excitation Contribution : 99.4794 % ||T1||/||T2|| : 0.0723 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 | | 0.063438 | | 5 5 | 4 2 | 29 | | -0.033732 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.304526 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.304533 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.603937 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.603949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.014430 Printed all double excitations greater than 0.199479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8438 % Double Excitation Contribution : 91.1562 % ||T1||/||T2|| : 0.3115 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 | | -0.070746 | | 5 5 | 1 2 | 26 | | 0.283197 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.296347 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.296347 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.571360 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.571360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9559 Printed all single excitations greater than 0.059477 Printed all double excitations greater than 0.190952 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.5244 % Double Excitation Contribution : 50.4756 % ||T1||/||T2|| : 0.9905 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 | | -0.254279 | | 2 2 | 1 1 | 16 | | -0.192957 | | 3 3 | 1 1 | 18 | | -0.192957 | | 5 5 | 1 2 | 26 | | 0.592666 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.248045 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.248042 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.504941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.140747 Printed all double excitations greater than 0.142092 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= 0.933536 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853771 23.232287 2 0.880610 23.962618 3 0.934355 25.425101 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= 0.934355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853750 23.231724 2 0.880593 23.962141 3 0.934348 25.424895 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.244594932519973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5236 % Double Excitation Contribution : 99.4764 % ||T1||/||T2|| : 0.0725 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 | | 0.063572 | | 5 5 | 4 2 | 29 | | -0.033908 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.305670 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.305670 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.603324 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.603324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.014472 Printed all double excitations greater than 0.199476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.2499 % Double Excitation Contribution : 90.7501 % ||T1||/||T2|| : 0.3193 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 | | -0.071307 | | 5 5 | 1 2 | 26 | | 0.289880 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.296971 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.296971 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.569211 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.569211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.060827 Printed all double excitations greater than 0.190526 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.6434 % Double Excitation Contribution : 48.3566 % ||T1||/||T2|| : 1.0334 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 | | -0.262267 | | 2 2 | 1 1 | 16 | | -0.195814 | | 3 3 | 1 1 | 18 | | -0.195815 | | 5 5 | 1 2 | 26 | | 0.605046 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.241397 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.241398 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.490596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.143727 Printed all double excitations greater than 0.139078 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= 0.880593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855130 23.269273 2 0.881814 23.995377 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= 0.881814 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855100 23.268442 2 0.881789 23.994711 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.297153229648174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5261 % Double Excitation Contribution : 99.4739 % ||T1||/||T2|| : 0.0727 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 | | 0.063684 | | 5 5 | 4 2 | 29 | | -0.034055 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.306601 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.306601 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.602815 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.602815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.014506 Printed all double excitations greater than 0.199473 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6153 % Double Excitation Contribution : 90.3847 % ||T1||/||T2|| : 0.3262 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 | | -0.071689 | | 5 5 | 1 2 | 26 | | 0.295779 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | 0.297448 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.297449 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | -0.567316 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.567316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.062017 Printed all double excitations greater than 0.190142 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855100 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855769 23.286651 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855753 23.286215 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.323189981073099 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5274 % Double Excitation Contribution : 99.4726 % ||T1||/||T2|| : 0.0728 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 | | 0.063744 | | 5 5 | 4 2 | 29 | | -0.034128 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 2 2 | 16 16 | 632 | -0.307040 | | 7 7 5 5 | 1 1 2 2 | 16 16 | 803 | 0.307040 | | 6 6 1 1 | 1 1 3 3 | 7 7 | 1506 | 0.602572 | | 7 7 1 1 | 1 1 3 3 | 7 7 | 1716 | -0.602572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9591 Printed all single excitations greater than 0.014524 Printed all double excitations greater than 0.199472 -------------------------- 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= 1.012310 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8641337401 23.5142752111 2 0.9592067977 26.1013447083 3 1.0095682933 27.4717507147 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.314808909046747 @@ 1 2 -108.219735851489432 @@ 1 3 -108.169374355878588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7478 % Double Excitation Contribution (+/-): 0.1490 % / 1.1032 % ||T1||/||T2|| : 8.8803 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 | | -0.466253 | | 1 1 | 2 3 | 12 | | 0.313307 | | 5 5 | 1 2 | 26 | | 0.805816 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034135 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034135 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037433 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2790 % Double Excitation Contribution (+/-): 0.3856 % / 1.3354 % ||T1||/||T2|| : 7.5569 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 | | 0.796385 | | 1 1 | 2 3 | 12 | | 0.425962 | | 2 2 | 1 1 | 16 | | 0.224207 | | 3 3 | 1 1 | 18 | | 0.224206 | | 5 5 | 1 2 | 26 | | 0.237202 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027937 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027937 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026355 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026355 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.047359 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.047359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198272 Printed all double excitations greater than 0.026237 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4344 % Double Excitation Contribution (+/-): 0.8974 % / 1.6681 % ||T1||/||T2|| : 6.1626 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 | | 0.338948 | | 1 1 | 2 3 | 12 | | -0.350674 | | 2 2 | 1 1 | 16 | | -0.526038 | | 3 3 | 1 1 | 18 | | -0.526031 | | 5 5 | 1 2 | 26 | | 0.419861 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.034278 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.045489 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.034278 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.045489 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.054551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032035 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.009568 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864134 23.514272 2 0.959202 26.101218 3 1.009561 27.471565 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.169381166668799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7478 % Double Excitation Contribution (+/-): 0.1490 % / 1.1032 % ||T1||/||T2|| : 8.8802 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 | | -0.466240 | | 1 1 | 2 3 | 12 | | 0.313304 | | 5 5 | 1 2 | 26 | | 0.805826 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034136 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034136 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037433 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037433 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1012 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2789 % Double Excitation Contribution (+/-): 0.3855 % / 1.3355 % ||T1||/||T2|| : 7.5567 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 | | 0.796420 | | 1 1 | 2 3 | 12 | | 0.425930 | | 2 2 | 1 1 | 16 | | 0.224163 | | 3 3 | 1 1 | 18 | | 0.224162 | | 5 5 | 1 2 | 26 | | 0.237227 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027938 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027938 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026358 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026358 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.047361 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.047361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198271 Printed all double excitations greater than 0.026238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4716 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4346 % Double Excitation Contribution (+/-): 0.8974 % / 1.6680 % ||T1||/||T2|| : 6.1628 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 | | 0.338895 | | 1 1 | 2 3 | 12 | | -0.350721 | | 2 2 | 1 1 | 16 | | -0.526059 | | 3 3 | 1 1 | 18 | | -0.526052 | | 5 5 | 1 2 | 26 | | 0.419811 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.034276 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.045486 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.034276 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.045486 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.054552 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.197418 Printed all double excitations greater than 0.032034 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= 0.959202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864173 23.515336 2 0.959208 26.101370 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.219734916883098 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7504 % Double Excitation Contribution (+/-): 0.1487 % / 1.1009 % ||T1||/||T2|| : 8.8897 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 | | -0.466191 | | 1 1 | 2 3 | 12 | | 0.313225 | | 5 5 | 1 2 | 26 | | 0.805905 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.034067 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.034067 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037382 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2846 % Double Excitation Contribution (+/-): 0.3842 % / 1.3312 % ||T1||/||T2|| : 7.5694 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 | | 0.796515 | | 1 1 | 2 3 | 12 | | 0.425845 | | 2 2 | 1 1 | 16 | | 0.224108 | | 3 3 | 1 1 | 18 | | 0.224108 | | 5 5 | 1 2 | 26 | | 0.237304 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 2 1 | 16 7 | (+) 623 | -0.027872 | | 7 1 5 3 | 1 1 2 1 | 16 8 | (+) 795 | -0.027872 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.026257 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.026257 | | 1 6 5 2 | 1 1 2 1 | 30 19 | (-) 1337 | -0.047261 | | 1 7 5 3 | 1 1 2 1 | 30 22 | (-) 1340 | -0.047261 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198277 Printed all double excitations greater than 0.026194 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864259 23.517696 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.314683196262706 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5177 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7586 % Double Excitation Contribution (+/-): 0.1482 % / 1.0931 % ||T1||/||T2|| : 8.9193 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 | | -0.466129 | | 1 1 | 2 3 | 12 | | 0.313200 | | 5 5 | 1 2 | 26 | | 0.806014 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.033882 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.033882 | | 5 6 2 1 | 1 1 1 3 | 10 7 | (-) 1530 | -0.037151 | | 5 7 3 1 | 1 1 1 3 | 11 7 | (-) 1750 | -0.037151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198755 Printed all double excitations greater than 0.022284 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.040174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5608287640 15.2609269725 2 0.9369057745 25.4945029992 3 0.9882301951 26.8911115263 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.618113885188208 @@ 2 2 -108.242036874634692 @@ 2 3 -108.190712454077911 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8714 % Double Excitation Contribution : 13.1286 % ||T1||/||T2|| : 2.5723 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 | | 0.922671 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.251809 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.151035 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.105607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.186410 Printed all double excitations greater than 0.072467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8289 % Double Excitation Contribution : 86.1711 % ||T1||/||T2|| : 0.4006 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 | | -0.293803 | | 6 5 | 1 2 | 16 | | 0.219298 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.576300 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.651536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.074375 Printed all double excitations greater than 0.185657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6405 % Double Excitation Contribution : 18.3595 % ||T1||/||T2|| : 2.1087 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 | | 0.897089 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.089653 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.097626 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.265259 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.216841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.180710 Printed all double excitations greater than 0.085696 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= 0.988230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560910 15.263144 2 0.938351 25.533826 3 0.988504 26.898553 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= 0.988504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560910 15.263136 2 0.938344 25.533633 3 0.988503 26.898529 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.190439853208801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9484 % Double Excitation Contribution : 13.0516 % ||T1||/||T2|| : 2.5811 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 | | 0.923093 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.250926 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.150459 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.105196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.186492 Printed all double excitations greater than 0.072254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2512 % Double Excitation Contribution : 85.7488 % ||T1||/||T2|| : 0.4077 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 | | -0.301788 | | 6 5 | 1 2 | 16 | | 0.217988 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.575612 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.648890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.075501 Printed all double excitations greater than 0.185201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0509 % Double Excitation Contribution : 17.9491 % ||T1||/||T2|| : 2.1381 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 | | 0.899259 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 2 3 1 2 | 11 32 | 1351 | 0.089706 | | 5 1 2 5 | 5 3 1 2 | 14 32 | 1354 | 0.097583 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.256754 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.219663 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.181164 Printed all double excitations greater than 0.084733 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= 0.938344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560988 15.265251 2 0.939685 25.570129 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= 0.939685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560986 15.265213 2 0.939653 25.569249 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.239290006275738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0180 % Double Excitation Contribution : 12.9820 % ||T1||/||T2|| : 2.5890 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 | | 0.923475 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.250128 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.149930 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.104829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.186567 Printed all double excitations greater than 0.072061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6772 % Double Excitation Contribution : 85.3228 % ||T1||/||T2|| : 0.4148 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 | | -0.309578 | | 6 5 | 1 2 | 16 | | 0.216746 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.574768 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.646313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.076622 Printed all double excitations greater than 0.184741 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561539 15.280252 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561538 15.280236 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.617404309764865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4682 % Double Excitation Contribution : 12.5318 % ||T1||/||T2|| : 2.6419 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 | | 0.925937 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.244885 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.146555 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.102356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.187049 Printed all double excitations greater than 0.070800 ******************************************************************************* -------------------------- 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= 0.972035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4654380197 12.6652127793 2 0.8642698828 23.5179798414 3 0.9337905315 25.4097329244 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.713504629485641 @@ 2 2 -108.314672766382046 @@ 2 3 -108.245152117657611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1173 % Double Excitation Contribution (+/-): 0.2659 % / 1.6168 % ||T1||/||T2|| : 7.2192 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 | | 0.978943 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.041136 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038221 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077735 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.037682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0729 % Double Excitation Contribution (+/-): 20.1726 % / 73.7545 % ||T1||/||T2|| : 0.2543 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 | | 0.231366 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.564981 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.434498 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.591919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.049287 Printed all double excitations greater than 0.193832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3233 % Double Excitation Contribution (+/-): 34.8691 % / 61.8075 % ||T1||/||T2|| : 0.1854 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 | | -0.060948 | | 6 5 | 1 2 | 16 | | 0.164307 | | 6 5 | 2 2 | 17 | | 0.043038 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.572234 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.553028 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.519793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.036460 Printed all double excitations greater than 0.196649 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= 0.933791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465460 12.665820 2 0.865306 23.546163 3 0.935024 25.443299 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= 0.935024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465462 12.665857 2 0.865275 23.545318 3 0.934985 25.442235 Converged root to diff. 0.000039 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.243957678505495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1233 % Double Excitation Contribution (+/-): 0.2651 % / 1.6116 % ||T1||/||T2|| : 7.2308 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 | | 0.978976 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.041058 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038141 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077548 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.037587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1971 % Double Excitation Contribution (+/-): 20.0664 % / 73.7365 % ||T1||/||T2|| : 0.2570 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 | | 0.233982 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.564544 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.433317 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.592270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.049788 Printed all double excitations greater than 0.193704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3622 % Double Excitation Contribution (+/-): 34.8658 % / 61.7720 % ||T1||/||T2|| : 0.1865 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 | | -0.064826 | | 6 5 | 1 2 | 16 | | 0.163850 | | 6 5 | 2 2 | 17 | | 0.043464 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.572153 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.553405 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.518943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.036673 Printed all double excitations greater than 0.196609 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= 0.865275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465501 12.666935 2 0.867096 23.594881 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= 0.867096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465503 12.666994 2 0.867052 23.593689 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.311890508242413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1333 % Double Excitation Contribution (+/-): 0.2640 % / 1.6027 % ||T1||/||T2|| : 7.2506 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 | | 0.979034 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.040934 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.038017 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.077233 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.037416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4196 % Double Excitation Contribution (+/-): 19.8808 % / 73.6996 % ||T1||/||T2|| : 0.2619 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 | | 0.238609 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.563848 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.431244 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.592806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.050674 Printed all double excitations greater than 0.193474 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465750 12.673692 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465750 12.673698 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.713192821327937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1838 % Double Excitation Contribution (+/-): 0.2578 % / 1.5584 % ||T1||/||T2|| : 7.3526 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 | | 0.979323 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.040245 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.037309 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.075632 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.036586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026953 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.040174 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5608287640 15.2609269725 2 0.9369057745 25.4945029992 3 0.9882301951 26.8911115263 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.618113885188222 @@ 3 2 -108.242036874634692 @@ 3 3 -108.190712454077897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2609 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8714 % Double Excitation Contribution : 13.1286 % ||T1||/||T2|| : 2.5723 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 | | 0.922671 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.151035 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.251809 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.105607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.186410 Printed all double excitations greater than 0.072467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8289 % Double Excitation Contribution : 86.1711 % ||T1||/||T2|| : 0.4006 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 | | -0.293803 | | 7 5 | 1 2 | 16 | | 0.219298 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.576300 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.651536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.074375 Printed all double excitations greater than 0.185657 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8911 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6405 % Double Excitation Contribution : 18.3595 % ||T1||/||T2|| : 2.1087 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 | | 0.897089 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.097626 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.089653 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.216841 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.265259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.180710 Printed all double excitations greater than 0.085696 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= 0.988230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560910 15.263144 2 0.938351 25.533826 3 0.988504 26.898553 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= 0.988504 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560910 15.263136 2 0.938344 25.533633 3 0.988503 26.898529 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.190439853208787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9484 % Double Excitation Contribution : 13.0516 % ||T1||/||T2|| : 2.5811 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 | | 0.923093 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.150459 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.250926 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.105196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.186492 Printed all double excitations greater than 0.072254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5336 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.2512 % Double Excitation Contribution : 85.7488 % ||T1||/||T2|| : 0.4077 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 | | -0.301788 | | 7 5 | 1 2 | 16 | | 0.217988 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.575612 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.648890 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.075501 Printed all double excitations greater than 0.185201 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0509 % Double Excitation Contribution : 17.9491 % ||T1||/||T2|| : 2.1381 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 | | 0.899259 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 1 3 1 2 | 11 32 | 1351 | 0.097583 | | 5 1 3 5 | 4 3 1 2 | 14 32 | 1354 | 0.089706 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.219663 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.256754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9697 Printed all single excitations greater than 0.181164 Printed all double excitations greater than 0.084733 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= 0.938344 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560988 15.265251 2 0.939685 25.570129 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= 0.939685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.560986 15.265213 2 0.939653 25.569249 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.239290006275738 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0180 % Double Excitation Contribution : 12.9820 % ||T1||/||T2|| : 2.5890 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 | | 0.923475 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.149930 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.250128 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.104829 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.186567 Printed all double excitations greater than 0.072061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.6772 % Double Excitation Contribution : 85.3228 % ||T1||/||T2|| : 0.4148 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 | | -0.309578 | | 7 5 | 1 2 | 16 | | 0.216746 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.574768 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.646313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.076622 Printed all double excitations greater than 0.184741 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.560986 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561539 15.280252 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561538 15.280236 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.617404309764865 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4682 % Double Excitation Contribution : 12.5318 % ||T1||/||T2|| : 2.6419 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 | | 0.925937 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.146555 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.244885 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.102356 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.187049 Printed all double excitations greater than 0.070800 ******************************************************************************* -------------------------- 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= 0.972035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4654380197 12.6652127793 2 0.8642698828 23.5179798414 3 0.9337905315 25.4097329244 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.713504629485641 @@ 3 2 -108.314672766382046 @@ 3 3 -108.245152117657611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1173 % Double Excitation Contribution (+/-): 0.2659 % / 1.6168 % ||T1||/||T2|| : 7.2192 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 | | 0.978943 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077735 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.041136 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038221 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.037682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027442 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0729 % Double Excitation Contribution (+/-): 20.1726 % / 73.7545 % ||T1||/||T2|| : 0.2543 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 | | 0.231366 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.564981 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.434498 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.591919 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.049287 Printed all double excitations greater than 0.193832 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4097 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3233 % Double Excitation Contribution (+/-): 34.8691 % / 61.8075 % ||T1||/||T2|| : 0.1854 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 | | -0.060948 | | 7 5 | 1 2 | 16 | | 0.164307 | | 7 5 | 2 2 | 17 | | 0.043038 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.553028 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.572234 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.519793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.036460 Printed all double excitations greater than 0.196649 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= 0.933791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465460 12.665820 2 0.865306 23.546163 3 0.935024 25.443299 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= 0.935024 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465462 12.665857 2 0.865275 23.545318 3 0.934985 25.442235 Converged root to diff. 0.000039 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.243957678505495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6659 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1233 % Double Excitation Contribution (+/-): 0.2651 % / 1.6116 % ||T1||/||T2|| : 7.2308 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 | | 0.978976 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077548 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.041058 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038141 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.037587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027399 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1971 % Double Excitation Contribution (+/-): 20.0664 % / 73.7365 % ||T1||/||T2|| : 0.2570 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 | | 0.233982 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.564544 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.433317 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.592270 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.049788 Printed all double excitations greater than 0.193704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3622 % Double Excitation Contribution (+/-): 34.8658 % / 61.7720 % ||T1||/||T2|| : 0.1865 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 | | -0.064826 | | 7 5 | 1 2 | 16 | | 0.163850 | | 7 5 | 2 2 | 17 | | 0.043464 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.553405 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.572153 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.518943 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.036673 Printed all double excitations greater than 0.196609 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= 0.865275 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465501 12.666935 2 0.867096 23.594881 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= 0.867096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465503 12.666994 2 0.867052 23.593689 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.311890508242413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1333 % Double Excitation Contribution (+/-): 0.2640 % / 1.6027 % ||T1||/||T2|| : 7.2506 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 | | 0.979034 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.077233 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.040934 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.038017 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.037416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198125 Printed all double excitations greater than 0.027325 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4196 % Double Excitation Contribution (+/-): 19.8808 % / 73.6996 % ||T1||/||T2|| : 0.2619 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 | | 0.238609 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.563848 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.431244 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.592806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.050674 Printed all double excitations greater than 0.193474 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465750 12.673692 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465750 12.673698 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.713192821327937 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1838 % Double Excitation Contribution (+/-): 0.2578 % / 1.5584 % ||T1||/||T2|| : 7.3526 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 | | 0.979323 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.075632 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.040245 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.037309 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.036586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198175 Printed all double excitations greater than 0.026953 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.068158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8500839862 23.1319619581 2 1.0502106099 28.5776844078 3 1.0594809608 28.8299434884 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.328858663003246 @@ 4 2 -108.128732039246913 @@ 4 3 -108.119461688328570 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1320 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2695 % Double Excitation Contribution : 99.7305 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.045689 | | 8 5 | 1 2 | 9 | | 0.024191 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.437630 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.873510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.010382 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5409 % Double Excitation Contribution : 27.4591 % ||T1||/||T2|| : 1.6254 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 | | 0.601360 | | 3 2 | 1 1 | 4 | | 0.601360 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.133034 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.208249 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.222287 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.208249 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.222287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.170342 Printed all double excitations greater than 0.104803 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9488 % Double Excitation Contribution : 16.0512 % ||T1||/||T2|| : 2.2869 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 | | 0.647475 | | 3 2 | 1 1 | 4 | | -0.647475 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.159331 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.159331 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.159331 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.159331 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.183247 Printed all double excitations greater than 0.080128 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.059481 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850332 23.138723 2 1.050263 28.579104 3 1.059518 28.830947 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.119424809870395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2697 % Double Excitation Contribution : 99.7303 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.045705 | | 8 5 | 1 2 | 9 | | 0.024208 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.437884 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.873379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.010387 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.6686 % Double Excitation Contribution : 27.3314 % ||T1||/||T2|| : 1.6306 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 | | 0.601893 | | 3 2 | 1 1 | 4 | | 0.601893 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.132035 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.208206 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.221274 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.208206 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.221274 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.170492 Printed all double excitations greater than 0.104559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8309 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9974 % Double Excitation Contribution : 16.0026 % ||T1||/||T2|| : 2.2911 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 | | 0.647664 | | 3 2 | 1 1 | 4 | | -0.647664 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.158981 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.158981 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.158981 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.158981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.183300 Printed all double excitations greater than 0.080006 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.050263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850595 23.145858 2 1.050316 28.580551 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.128626679825146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2700 % Double Excitation Contribution : 99.7300 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.045721 | | 8 5 | 1 2 | 9 | | 0.024233 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.438184 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.873225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.010392 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.7988 % Double Excitation Contribution : 27.2012 % ||T1||/||T2|| : 1.6359 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 | | 0.602436 | | 3 2 | 1 1 | 4 | | 0.602436 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.130938 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.208259 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.220179 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.208259 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.220179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.170644 Printed all double excitations greater than 0.104310 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850595 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855880 23.289667 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855748 23.286100 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855748 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855752 23.286188 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.323190950596626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2751 % Double Excitation Contribution : 99.7249 % ||T1||/||T2|| : 0.0525 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 3 | 3 | | -0.046035 | | 8 5 | 1 2 | 9 | | 0.024649 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | 286 | -0.443582 | | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | 0.870427 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.010490 Printed all double excitations greater than 0.199725 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.048400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8183054101 22.2672229164 2 0.9469317581 25.7673238906 3 0.9941988915 27.0535280164 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.360637239021301 @@ 4 2 -108.232010891050564 @@ 4 3 -108.184743757709427 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0024 % Double Excitation Contribution (+/-): 0.5775 % / 99.4201 % ||T1||/||T2|| : 0.0049 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 | | 0.003350 | | 3 2 | 1 1 | 4 | | -0.003350 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.431026 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.872714 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.000980 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7673 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5692 % Double Excitation Contribution (+/-): 0.0825 % / 97.3483 % ||T1||/||T2|| : 0.1624 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 | | 0.112258 | | 3 2 | 1 1 | 4 | | 0.112258 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.501085 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.448998 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.501085 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448998 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.032057 Printed all double excitations greater than 0.197414 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.3151 % Double Excitation Contribution (+/-): 0.3087 % / 91.3763 % ||T1||/||T2|| : 0.3012 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 | | -0.202281 | | 3 2 | 1 1 | 4 | | 0.202281 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.217567 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.471332 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.421392 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.471332 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.421392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.057672 Printed all double excitations greater than 0.191505 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= 0.994199 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.819875 22.309936 2 0.948086 25.798732 3 0.995707 27.094577 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= 0.995707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.819832 22.308769 2 0.948055 25.797890 3 0.995670 27.093547 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.183273093166704 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3088 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0023 % Double Excitation Contribution (+/-): 0.5782 % / 99.4195 % ||T1||/||T2|| : 0.0048 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 | | 0.003276 | | 3 2 | 1 1 | 4 | | -0.003276 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.432644 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.871921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.000960 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6357 % Double Excitation Contribution (+/-): 0.0825 % / 97.2818 % ||T1||/||T2|| : 0.1645 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 | | 0.113728 | | 3 2 | 1 1 | 4 | | 0.113728 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.500838 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.448825 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.500838 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448825 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.032470 Printed all double excitations greater than 0.197347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.7335 % Double Excitation Contribution (+/-): 0.3060 % / 90.9605 % ||T1||/||T2|| : 0.3093 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 | | -0.207353 | | 3 2 | 1 1 | 4 | | 0.207353 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.212422 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.471895 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.419679 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.471895 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.419679 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.059105 Printed all double excitations greater than 0.191067 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= 0.948055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821165 22.345026 2 0.949041 25.824711 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= 0.949041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821137 22.344287 2 0.949021 25.824175 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.229921633914699 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0022 % Double Excitation Contribution (+/-): 0.5786 % / 99.4192 % ||T1||/||T2|| : 0.0047 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 | | 0.003204 | | 3 2 | 1 1 | 4 | | -0.003204 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.433974 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.871271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.000940 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6944 % Double Excitation Contribution (+/-): 0.0826 % / 97.2230 % ||T1||/||T2|| : 0.1664 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 | | 0.115008 | | 3 2 | 1 1 | 4 | | 0.115008 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.500668 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.448623 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.500668 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.448623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.032829 Printed all double excitations greater than 0.197287 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.821137 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824510 22.436055 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824510 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824424 22.433731 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.354518182296616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0020 % Double Excitation Contribution (+/-): 0.5799 % / 99.4181 % ||T1||/||T2|| : 0.0045 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 | | 0.003053 | | 3 2 | 1 1 | 4 | | -0.003053 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 2 2 | 16 16 | (-) 286 | -0.437216 | | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.869666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.000900 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- 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= 0.859889 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5151741575 14.0186019361 2 0.7142188148 19.4348825795 3 0.8578011389 23.3419563659 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.663768491612785 @@ 5 2 -108.464723834363369 @@ 5 3 -108.321141510279972 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4280 % Double Excitation Contribution : 3.5720 % ||T1||/||T2|| : 5.1957 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 | | 0.688849 | | 7 3 | 1 1 | 22 | | -0.688849 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041427 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078821 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041427 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4074 % Double Excitation Contribution : 3.5926 % ||T1||/||T2|| : 5.1803 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 | | 0.673220 | | 7 3 | 1 1 | 22 | | 0.673220 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043779 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.073357 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043779 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.073357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196375 Printed all double excitations greater than 0.037908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2506 % Double Excitation Contribution : 6.7494 % ||T1||/||T2|| : 3.7170 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 | | 0.954413 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.057164 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.076084 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.060805 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.098310 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.098310 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.054231 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.054231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193133 Printed all double excitations greater than 0.051959 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= 0.857801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515182 14.018807 2 0.714233 19.435277 3 0.857801 23.341946 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.321141891964942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0188 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4280 % Double Excitation Contribution : 3.5720 % ||T1||/||T2|| : 5.1957 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 | | 0.688849 | | 7 3 | 1 1 | 22 | | -0.688849 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041427 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078821 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041427 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196396 Printed all double excitations greater than 0.037799 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4074 % Double Excitation Contribution : 3.5926 % ||T1||/||T2|| : 5.1803 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 | | 0.673220 | | 7 3 | 1 1 | 22 | | 0.673220 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043778 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.073357 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043778 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.073357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196375 Printed all double excitations greater than 0.037908 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3419 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2506 % Double Excitation Contribution : 6.7494 % ||T1||/||T2|| : 3.7170 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 | | 0.954412 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 3 2 2 3 | 9 12 | 383 | 0.057164 | | 5 1 1 1 | 4 2 2 3 | 10 12 | 384 | -0.076084 | | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | -0.060805 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.098310 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.098310 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.054231 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.054231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193133 Printed all double excitations greater than 0.051959 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= 0.714233 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515690 14.032632 2 0.715220 19.462134 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= 0.715220 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515687 14.032545 2 0.715214 19.461969 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.463728435166374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4564 % Double Excitation Contribution : 3.5436 % ||T1||/||T2|| : 5.2173 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 | | 0.688939 | | 7 3 | 1 1 | 22 | | -0.688939 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041317 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.078056 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041317 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.078056 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196424 Printed all double excitations greater than 0.037649 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4343 % Double Excitation Contribution : 3.5657 % ||T1||/||T2|| : 5.2004 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 | | 0.673191 | | 7 3 | 1 1 | 22 | | 0.673191 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.043693 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.072616 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | 0.043693 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.072616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9596 Printed all single excitations greater than 0.196402 Printed all double excitations greater than 0.037766 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516311 14.049540 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516311 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516309 14.049492 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.662633320428441 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4901 % Double Excitation Contribution : 3.5099 % ||T1||/||T2|| : 5.2432 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 | | 0.689048 | | 7 3 | 1 1 | 22 | | -0.689048 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.041189 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.077147 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.041189 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.077147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037469 ******************************************************************************* -------------------------- 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= 0.805218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4176824400 11.3657173522 2 0.4641266701 12.6295291425 3 0.8019253328 21.8214983386 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.761260209177181 @@ 5 2 -108.714815979051025 @@ 5 3 -108.377017316360210 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4798 % Double Excitation Contribution (+/-): 0.1279 % / 0.3922 % ||T1||/||T2|| : 13.8292 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 | | 0.692699 | | 7 3 | 1 1 | 22 | | 0.692699 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003257 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003257 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004049 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004612 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004049 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004612 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003411 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003411 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004263 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003766 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003684 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006585 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011739 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009287 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003129 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003435 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006827 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004407 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003384 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003839 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005442 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008324 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003107 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004263 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003766 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003684 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006585 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003384 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003839 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005442 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008324 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010253 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009287 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003857 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003107 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009811 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011739 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003129 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003435 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006827 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004407 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004947 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004705 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004947 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004705 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003360 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011154 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003309 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011154 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002999 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002999 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006149 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003789 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003290 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004084 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004572 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003068 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004561 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004649 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003503 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004968 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007669 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003105 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007669 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005130 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003162 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003271 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003140 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006516 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003876 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004896 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003812 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011513 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003773 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004729 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003740 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003078 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010634 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010634 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002980 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003078 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007926 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005265 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011154 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003360 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011154 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003309 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002999 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006149 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003789 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003290 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004084 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007669 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004572 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004561 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004649 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003503 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004968 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002999 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003068 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007669 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003105 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003140 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003078 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005130 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003271 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003812 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011513 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003876 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004896 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003740 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006516 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010634 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003773 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004729 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003162 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003078 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007926 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010634 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002980 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005265 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003766 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003766 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010253 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003857 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4549 % Double Excitation Contribution (+/-): 0.0958 % / 0.4493 % ||T1||/||T2|| : 13.5078 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 | | 0.695709 | | 7 3 | 1 1 | 22 | | -0.695709 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003104 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003104 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003964 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004620 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003964 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004620 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003486 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003486 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004534 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003940 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003825 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007433 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011670 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012695 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004788 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003782 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006360 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004717 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003603 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003598 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005266 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008216 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003015 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013285 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004763 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003332 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004534 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003940 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003825 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007433 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003603 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003598 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005266 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008216 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003470 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013285 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003332 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007359 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002988 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004763 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003015 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004147 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012695 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011670 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004788 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003782 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006360 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004717 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004732 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004513 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004732 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004513 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003378 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011363 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003361 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005180 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003028 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005923 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003969 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003591 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004514 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003256 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004680 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004728 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003551 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004918 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007605 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003116 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005012 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002954 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003180 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003143 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004998 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004100 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004657 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006663 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003346 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005117 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004220 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012095 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003866 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004822 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003420 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003701 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010415 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003253 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004084 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005182 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005180 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003378 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011363 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003361 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003028 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005923 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003969 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003591 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004514 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004680 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004728 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003551 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004918 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003256 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007605 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003116 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003143 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003253 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004998 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005012 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004100 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003180 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004657 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004084 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004220 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.012095 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003346 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005117 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003420 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006663 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003866 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004822 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002954 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003701 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010415 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005182 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004660 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006748 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003248 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004615 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003842 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003891 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006876 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003555 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004660 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006748 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003248 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004615 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007359 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003842 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003470 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003555 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002988 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004147 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003891 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5518 % Double Excitation Contribution (+/-): 0.2866 % / 2.1616 % ||T1||/||T2|| : 6.3124 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 | | 0.948526 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043252 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043252 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.066099 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.066099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031293 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= 0.801925 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417686 11.365821 2 0.464133 12.629695 3 0.801922 21.821405 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.377020747474347 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4798 % Double Excitation Contribution (+/-): 0.1279 % / 0.3922 % ||T1||/||T2|| : 13.8292 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 | | 0.692699 | | 7 3 | 1 1 | 22 | | 0.692699 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003257 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003257 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004049 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004612 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004049 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004612 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003411 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003411 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004263 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003766 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003684 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006585 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011739 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009287 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003129 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003435 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006827 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004407 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003384 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003839 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005442 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008324 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003107 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004263 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003766 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003684 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006585 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003384 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003839 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005442 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008324 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010253 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009287 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003857 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003107 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009811 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011739 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003129 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003435 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006827 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004407 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004947 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004705 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004947 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004705 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003360 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011154 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003309 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011154 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002999 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002999 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006149 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003789 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003290 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004084 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004572 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003068 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004561 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004649 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003502 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004968 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007669 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003105 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007669 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005130 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003162 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003271 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003140 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006516 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003876 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004896 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003812 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011513 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003773 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004729 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003740 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003078 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010634 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010634 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002980 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003078 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007926 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005265 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011154 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003360 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011154 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003309 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002999 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006149 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003789 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003290 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004084 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007669 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004572 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004561 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004649 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003502 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004968 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002999 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003068 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007669 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003105 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003140 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003078 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005130 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003271 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003812 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011513 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003876 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004896 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003740 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006516 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010634 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003773 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004729 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003162 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003078 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007926 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010634 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002980 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005265 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003766 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003766 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010253 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003857 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.002885 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4549 % Double Excitation Contribution (+/-): 0.0958 % / 0.4493 % ||T1||/||T2|| : 13.5078 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 | | 0.695709 | | 7 3 | 1 1 | 22 | | -0.695709 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003104 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003104 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003964 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004620 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003964 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004620 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003486 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003486 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004534 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003940 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003825 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007433 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011670 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012695 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004788 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003782 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006360 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004717 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003603 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003598 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005266 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008216 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003015 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013285 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004763 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003332 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004534 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003940 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003825 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007433 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003603 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003598 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005266 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008216 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003470 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013285 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003332 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007359 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002988 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004763 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003015 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004147 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012695 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011670 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004788 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003782 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006360 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004717 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004732 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004513 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004732 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004513 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003378 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011363 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003361 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005180 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003028 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005923 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003969 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003591 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004514 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003256 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004680 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004728 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003551 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004918 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007605 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003116 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005012 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002954 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003180 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003143 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004998 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004100 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004657 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006663 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003346 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005117 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004220 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012095 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003866 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004822 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003420 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003701 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010415 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003253 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004084 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005182 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005180 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003378 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011363 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003361 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003028 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005923 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003969 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003591 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004514 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004680 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004728 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003551 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004918 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003256 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007605 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003116 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003143 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003253 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004998 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005012 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004100 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003180 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004657 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004084 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004220 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.012095 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003346 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005117 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003420 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006663 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003866 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004822 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002954 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003701 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010415 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005182 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004660 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006748 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003248 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004615 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003842 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003891 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006876 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003555 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004660 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006748 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003248 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004615 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007359 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003842 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003470 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003555 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002988 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004147 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003891 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199454 Printed all double excitations greater than 0.002953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5518 % Double Excitation Contribution (+/-): 0.2866 % / 2.1616 % ||T1||/||T2|| : 6.3124 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 | | 0.948526 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.043252 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.043252 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.066099 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.066099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197537 Printed all double excitations greater than 0.031293 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= 0.464133 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418129 11.377873 2 0.464779 12.647272 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= 0.464779 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418129 11.377856 2 0.464778 12.647246 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.714164908068796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4828 % Double Excitation Contribution (+/-): 0.1274 % / 0.3899 % ||T1||/||T2|| : 13.8683 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 | | 0.692665 | | 7 3 | 1 1 | 22 | | 0.692665 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003262 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003262 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004049 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004612 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004049 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004612 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003414 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003414 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004243 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003760 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003623 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006512 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011660 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009209 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003095 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003420 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006810 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004403 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003371 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003826 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005426 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008303 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003114 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004243 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003760 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003623 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006512 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003371 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003826 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005426 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008303 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010210 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009209 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003848 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003114 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009822 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011660 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003095 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003420 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006810 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004403 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004951 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004713 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004951 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004713 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003345 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011135 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003306 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011135 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002996 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002996 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006109 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003772 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003286 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004549 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003065 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004555 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004643 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003478 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004966 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007655 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003104 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007655 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005133 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003160 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003271 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003135 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006494 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003845 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004866 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003754 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011429 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003758 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004709 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003736 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003079 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010621 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010621 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002980 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003079 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007920 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005263 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011135 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003345 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011135 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003306 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002996 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006109 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003772 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003286 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007655 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004549 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004555 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004643 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003478 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004966 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002996 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003065 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007655 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003104 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003135 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003079 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005133 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003271 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003754 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011429 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003845 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004866 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003736 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006494 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010621 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003758 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004709 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003160 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003079 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007920 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010621 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002980 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005263 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003760 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003760 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010210 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003848 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009822 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002877 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4576 % Double Excitation Contribution (+/-): 0.0951 % / 0.4472 % ||T1||/||T2|| : 13.5415 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 | | 0.695694 | | 7 3 | 1 1 | 22 | | -0.695694 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003101 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.003101 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.003963 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004622 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.003963 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | 0.004622 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003489 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003489 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004517 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003934 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003762 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.007363 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011593 | | 1 2 5 2 | 4 2 2 1 | 33 17 | (-) 577 | 0.012729 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.004752 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003766 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006339 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004713 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003590 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003584 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005250 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008196 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003023 | | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | -0.013245 | | 1 3 5 3 | 1 1 2 1 | 30 18 | (-) 608 | 0.004758 | | 1 3 5 3 | 2 2 1 1 | 26 19 | (-) 638 | 0.003334 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | 0.004517 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | 0.003934 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | -0.003762 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | 0.007363 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | 0.003590 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | -0.003584 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005250 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.008196 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.003454 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | 0.013245 | | 5 5 1 5 | 3 3 3 1 | 15 22 | (-) 729 | -0.003334 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.007286 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.002992 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (-) 699 | -0.004758 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | 0.003023 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.004122 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (-) 668 | -0.012729 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.011593 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | -0.004752 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | -0.003766 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.006339 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | -0.004713 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004734 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004520 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | 0.004734 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | -0.004520 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003364 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011344 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003359 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.005171 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.003026 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.005893 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003955 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003588 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004188 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004494 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003252 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004675 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004722 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003528 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004916 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007593 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003117 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005016 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.002954 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003179 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003137 | | 5 1 2 2 | 5 3 1 1 | 14 9 | (-) 1228 | -0.004991 | | 5 1 2 2 | 3 4 1 1 | 12 10 | (-) 1246 | -0.004098 | | 5 1 2 2 | 1 5 1 1 | 10 11 | (-) 1264 | -0.004654 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006644 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003321 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.005091 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.004167 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.012017 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003852 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004804 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003416 | | 6 4 1 3 | 2 1 3 1 | 8 12 | (-) 1282 | -0.003698 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010399 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | -0.003256 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (-) 1333 | 0.004083 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005179 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | 0.005171 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | 0.003364 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | 0.011344 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | 0.003359 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | 0.003026 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | 0.005893 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | 0.003955 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | 0.003588 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | 0.004188 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.004494 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | -0.004675 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | -0.004722 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | 0.003528 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | 0.004916 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | -0.003252 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | 0.007593 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | 0.003117 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | -0.003137 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003256 | | 7 1 1 3 | 1 3 3 1 | 7 10 | (-) 1601 | 0.004991 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | -0.005016 | | 7 1 1 3 | 2 4 2 1 | 5 11 | (-) 1619 | 0.004098 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | -0.003179 | | 7 1 1 3 | 3 5 1 1 | 3 12 | (-) 1637 | 0.004654 | | 5 1 3 3 | 2 2 1 1 | 12 9 | (-) 1586 | 0.004083 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.004167 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.012017 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | -0.003321 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | 0.005091 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | -0.003416 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | 0.006644 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | 0.003852 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.004804 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | 0.002954 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (-) 1655 | -0.003698 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | -0.010399 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | -0.005179 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | 0.004656 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (-) 1803 | 0.006736 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (+) 1804 | 0.003247 | | 6 4 3 1 | 2 1 1 3 | 8 3 | (-) 1804 | 0.004604 | | 4 4 5 1 | 1 1 2 3 | 11 3 | (-) 1807 | -0.003826 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (+) 1810 | 0.003886 | | 8 3 1 2 | 1 1 3 1 | 3 4 | (-) 1810 | 0.006865 | | 6 3 3 2 | 3 1 1 1 | 9 4 | (-) 1816 | -0.003545 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.004656 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (-) 1830 | -0.006736 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (+) 1831 | -0.003247 | | 8 2 1 3 | 1 1 2 1 | 2 6 | (-) 1831 | -0.004604 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | 0.007286 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (-) 1832 | 0.003826 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.003454 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (-) 1841 | 0.003545 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | -0.002992 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | -0.004122 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (+) 1837 | -0.003886 | | 6 2 3 3 | 2 1 1 1 | 8 6 | (-) 1837 | -0.006865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002946 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418187 11.379448 Converged root to diff. -0.000059 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.760755611019391 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4831 % Double Excitation Contribution (+/-): 0.1272 % / 0.3896 % ||T1||/||T2|| : 13.8731 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 | | 0.692664 | | 7 3 | 1 1 | 22 | | 0.692664 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | -0.003262 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | -0.003262 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | 0.004047 | | 5 1 1 1 | 6 3 2 3 | 12 13 | (-) 420 | -0.004610 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | 0.004047 | | 5 1 1 1 | 2 3 3 3 | 14 13 | (-) 422 | -0.004610 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | -0.003412 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | -0.003412 | | 6 2 2 2 | 2 2 1 1 | 20 17 | (+) 564 | -0.004238 | | 7 2 3 2 | 1 2 1 1 | 22 17 | (+) 566 | 0.003757 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (+) 569 | 0.003621 | | 1 2 5 2 | 1 2 1 1 | 25 17 | (-) 569 | -0.006506 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.011655 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.009206 | | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.003091 | | 5 3 1 3 | 2 1 2 1 | 8 18 | (-) 586 | 0.003418 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | -0.006808 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.004403 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (+) 600 | -0.003368 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.003825 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | 0.005425 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | -0.008298 | | 1 3 5 3 | 4 1 1 1 | 28 18 | (-) 606 | -0.003115 | | 5 5 1 5 | 5 1 2 1 | 11 20 | (+) 657 | -0.004238 | | 5 5 1 5 | 1 1 3 1 | 13 20 | (+) 659 | -0.003757 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (+) 662 | 0.003621 | | 5 5 1 5 | 4 1 3 1 | 16 20 | (-) 662 | -0.006506 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (+) 693 | -0.003368 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.003825 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | 0.005425 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | -0.008298 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | 0.010204 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.009206 | | 6 5 2 5 | 1 2 1 1 | 19 21 | (+) 699 | -0.003846 | | 6 5 2 5 | 3 2 1 1 | 21 21 | (-) 701 | -0.003115 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.009821 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.011655 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.003091 | | 1 5 5 5 | 4 1 2 1 | 33 20 | (-) 679 | 0.003418 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | -0.006808 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.004403 | | 1 5 5 5 | 4 3 1 2 | 28 28 | (-) 946 | -0.004950 | | 1 5 5 5 | 5 3 1 2 | 29 28 | (-) 947 | 0.004713 | | 1 5 5 5 | 1 3 2 2 | 30 28 | (-) 948 | -0.004950 | | 1 5 5 5 | 2 3 2 2 | 31 28 | (-) 949 | 0.004713 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 1115 | -0.003342 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011132 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.003306 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011132 | | 6 2 1 1 | 1 1 1 3 | 1 5 | (-) 1135 | 0.002996 | | 6 2 1 1 | 1 1 2 3 | 4 5 | (-) 1138 | -0.002996 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.006106 | | 5 2 2 1 | 2 2 1 2 | 11 4 | (-) 1125 | -0.003771 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003284 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.004082 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | -0.004546 | | 8 2 3 1 | 1 2 1 3 | 16 6 | (-) 1170 | 0.003063 | | 2 2 5 1 | 1 1 1 2 | 17 3 | (-) 1111 | 0.004551 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.004641 | | 2 2 5 1 | 1 1 2 2 | 19 3 | (-) 1113 | -0.003475 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.004965 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.007654 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.003104 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.007654 | | 6 1 1 2 | 3 4 2 1 | 6 10 | (+) 1240 | 0.005134 | | 6 1 1 2 | 2 5 1 1 | 2 11 | (+) 1256 | -0.003159 | | 6 1 1 2 | 1 5 2 1 | 4 11 | (+) 1258 | 0.003270 | | 5 1 2 2 | 5 1 1 1 | 14 7 | (-) 1188 | 0.003134 | | 5 1 2 2 | 5 5 1 1 | 14 11 | (-) 1268 | -0.006493 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (+) 1250 | 0.003843 | | 8 1 3 2 | 1 4 1 1 | 16 10 | (-) 1250 | -0.004865 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | 0.003752 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.011423 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (+) 1233 | -0.003756 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | -0.004707 | | 2 1 5 2 | 1 4 1 1 | 17 10 | (+) 1251 | 0.003732 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003078 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.010619 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.010619 | | 5 6 2 5 | 1 3 1 2 | 10 18 | (+) 1404 | -0.002979 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003078 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007916 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.005263 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011132 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 1476 | -0.003342 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011132 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.003306 | | 7 3 1 1 | 2 1 1 3 | 2 5 | (-) 1496 | -0.002996 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.006106 | | 5 3 3 1 | 1 2 1 2 | 11 4 | (-) 1485 | -0.003771 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003284 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.004082 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.007654 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | -0.004546 | | 3 3 5 1 | 1 1 1 2 | 17 3 | (-) 1471 | 0.004551 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.004641 | | 3 3 5 1 | 1 1 2 2 | 19 3 | (-) 1473 | -0.003475 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.004965 | | 3 3 5 1 | 1 2 2 2 | 19 4 | (-) 1493 | -0.002996 | | 3 3 5 1 | 1 2 1 3 | 17 6 | (-) 1531 | 0.003063 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.007654 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.003104 | | 5 4 3 2 | 5 1 1 1 | 15 7 | (-) 1549 | 0.003134 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003078 | | 7 1 1 3 | 1 4 2 1 | 4 11 | (+) 1618 | 0.005134 | | 7 1 1 3 | 2 5 1 1 | 2 12 | (+) 1636 | 0.003270 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | 0.003752 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.011423 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (+) 1628 | 0.003843 | | 5 1 3 3 | 4 4 1 1 | 14 11 | (-) 1628 | -0.004865 | | 5 1 3 3 | 5 4 1 1 | 15 11 | (+) 1629 | 0.003732 | | 5 1 3 3 | 2 5 1 1 | 12 12 | (-) 1646 | -0.006493 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.010619 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (+) 1611 | -0.003756 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | -0.004707 | | 3 1 5 3 | 2 4 2 1 | 20 11 | (+) 1634 | -0.003159 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003078 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007916 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.010619 | | 5 7 3 5 | 1 3 1 2 | 11 18 | (+) 1765 | -0.002979 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.005263 | | 6 4 3 1 | 1 1 1 3 | 7 3 | (+) 1803 | -0.003757 | | 8 2 1 3 | 1 1 1 1 | 1 6 | (+) 1830 | -0.003757 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | -0.010204 | | 8 2 1 3 | 1 2 2 1 | 2 7 | (+) 1842 | 0.003846 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.009821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002876 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.060706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4406256708 11.9900344199 2 0.9584171055 26.0798560913 3 1.0132582027 27.5721582562 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.738316978398800 @@ 6 2 -108.220525543656407 @@ 6 3 -108.165684446511179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3199 % Double Excitation Contribution : 6.6801 % ||T1||/||T2|| : 3.7376 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 | | 0.956489 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164815 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105716 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2168 % Double Excitation Contribution : 8.7832 % ||T1||/||T2|| : 3.2226 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 | | 0.945924 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.143395 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059558 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059890 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.086819 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.095483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7112 % Double Excitation Contribution : 69.2888 % ||T1||/||T2|| : 0.6658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.278363 | | 5 2 | 1 1 | 10 | | -0.167378 | | 6 1 | 1 2 | 4 | | 0.421770 | | 6 1 | 1 3 | 7 | | -0.111644 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.581657 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.172546 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.503508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.110835 Printed all double excitations greater than 0.166480 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440656 11.990866 2 0.958583 26.084372 3 1.014268 27.599624 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.014268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440656 11.990859 2 0.958580 26.084287 3 1.014247 27.599062 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.164695733968202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3429 % Double Excitation Contribution : 6.6571 % ||T1||/||T2|| : 3.7445 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 | | 0.956611 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164461 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105464 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193228 Printed all double excitations greater than 0.051603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2992 % Double Excitation Contribution : 8.7008 % ||T1||/||T2|| : 3.2393 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 | | 0.946467 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.141620 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059386 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059848 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.086742 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.095154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.191101 Printed all double excitations greater than 0.058994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9970 % Double Excitation Contribution : 69.0030 % ||T1||/||T2|| : 0.6702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.282731 | | 5 2 | 1 1 | 10 | | -0.165104 | | 6 1 | 1 2 | 4 | | 0.423028 | | 6 1 | 1 3 | 7 | | -0.111363 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.580683 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.172157 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.501964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.111350 Printed all double excitations greater than 0.166136 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= 0.958580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440693 11.991865 2 0.958767 26.089367 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= 0.958767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440693 11.991863 2 0.958766 26.089352 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.220176578568712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3688 % Double Excitation Contribution : 6.6312 % ||T1||/||T2|| : 3.7524 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 | | 0.956748 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.164055 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.105176 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193255 Printed all double excitations greater than 0.051502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3890 % Double Excitation Contribution : 8.6110 % ||T1||/||T2|| : 3.2578 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 | | 0.947061 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.139671 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.059206 | | 5 1 2 1 | 1 5 1 3 | 10 15 | 902 | 0.059797 | | 6 2 1 2 | 2 1 2 1 | 5 16 | 917 | -0.086651 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.094753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058689 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441061 12.001887 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441061 12.001882 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.737881572609041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5649 % Double Excitation Contribution : 6.4351 % ||T1||/||T2|| : 3.8131 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 | | 0.957788 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.160999 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.102946 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.058632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193458 Printed all double excitations greater than 0.050735 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.028331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3827108729 10.4140926025 2 0.9362400609 25.4763880094 3 0.9538350292 25.9551714532 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.796231776311544 @@ 6 2 -108.242702588280466 @@ 6 3 -108.225107619937177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6666 % Double Excitation Contribution (+/-): 0.2565 % / 1.0769 % ||T1||/||T2|| : 8.6019 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 | | 0.981816 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.033021 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.059116 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032751 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4025 % Double Excitation Contribution (+/-): 0.8731 % / 4.7244 % ||T1||/||T2|| : 4.1067 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 | | 0.961485 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.146835 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.049215 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.077353 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.094099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194322 Printed all double excitations greater than 0.047318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.2366 % Double Excitation Contribution (+/-): 10.7781 % / 47.9853 % ||T1||/||T2|| : 0.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.224036 | | 5 2 | 1 1 | 10 | | 0.521793 | | 6 1 | 1 2 | 4 | | -0.276530 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.394828 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.316498 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.521187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.128431 Printed all double excitations greater than 0.153315 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= 0.953835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382778 10.415922 2 0.936653 25.487637 3 0.955512 26.000800 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= 0.955512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382779 10.415937 2 0.936648 25.487481 3 0.955479 25.999910 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.223463524018626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6720 % Double Excitation Contribution (+/-): 0.2555 % / 1.0725 % ||T1||/||T2|| : 8.6198 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 | | 0.981847 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032935 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.058935 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032638 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9466 % Double Excitation Contribution (+/-): 0.7722 % / 4.2811 % ||T1||/||T2|| : 4.3346 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 | | 0.963864 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.138021 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.050259 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.070970 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.084645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.2802 % Double Excitation Contribution (+/-): 11.2713 % / 50.4485 % ||T1||/||T2|| : 0.7875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | 0.229416 | | 5 2 | 1 1 | 10 | | 0.487737 | | 6 1 | 1 2 | 4 | | -0.281077 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.407357 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | 0.323776 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | 0.533868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.123742 Printed all double excitations greater than 0.157124 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= 0.936648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382774 10.415821 2 0.936743 25.490069 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.242199835114903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6722 % Double Excitation Contribution (+/-): 0.2555 % / 1.0724 % ||T1||/||T2|| : 8.6204 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 | | 0.981848 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032934 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.058930 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.032637 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.026455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0622 % Double Excitation Contribution (+/-): 0.7501 % / 4.1877 % ||T1||/||T2|| : 4.3877 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 | | 0.964349 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.136055 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.050472 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.069494 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.082585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195000 Printed all double excitations greater than 0.044442 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383271 10.429339 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383271 10.429341 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.795671425216725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7065 % Double Excitation Contribution (+/-): 0.2493 % / 1.0442 % ||T1||/||T2|| : 8.7355 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 | | 0.982038 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.032388 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.057735 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.031945 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.025901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.060706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4406256708 11.9900344199 2 0.9584171055 26.0798560913 3 1.0132582027 27.5721582562 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.738316978398800 @@ 7 2 -108.220525543656407 @@ 7 3 -108.165684446511179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3199 % Double Excitation Contribution : 6.6801 % ||T1||/||T2|| : 3.7376 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 | | 0.956489 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164815 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105716 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059986 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193204 Printed all double excitations greater than 0.051692 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0799 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2168 % Double Excitation Contribution : 8.7832 % ||T1||/||T2|| : 3.2226 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 | | 0.945924 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.143395 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059558 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059890 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.086819 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.095483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.191015 Printed all double excitations greater than 0.059273 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7112 % Double Excitation Contribution : 69.2888 % ||T1||/||T2|| : 0.6658 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.278363 | | 5 3 | 1 1 | 11 | | -0.167378 | | 7 1 | 1 2 | 4 | | 0.421770 | | 7 1 | 1 3 | 7 | | -0.111644 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.581657 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.172546 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.503508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.110835 Printed all double excitations greater than 0.166480 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.013258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440656 11.990866 2 0.958583 26.084372 3 1.014268 27.599624 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.014268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440656 11.990859 2 0.958580 26.084287 3 1.014247 27.599062 Converged root to diff. 0.000021 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.164695733968202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3429 % Double Excitation Contribution : 6.6571 % ||T1||/||T2|| : 3.7445 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 | | 0.956611 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164461 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105464 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059858 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193228 Printed all double excitations greater than 0.051603 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2992 % Double Excitation Contribution : 8.7008 % ||T1||/||T2|| : 3.2393 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 | | 0.946467 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.141620 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059386 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059848 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.086742 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.095154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.191101 Printed all double excitations greater than 0.058994 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.9970 % Double Excitation Contribution : 69.0030 % ||T1||/||T2|| : 0.6702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.282731 | | 5 3 | 1 1 | 11 | | -0.165104 | | 7 1 | 1 2 | 4 | | 0.423028 | | 7 1 | 1 3 | 7 | | -0.111363 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.580683 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.172157 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.501964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.111350 Printed all double excitations greater than 0.166136 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= 0.958580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440693 11.991865 2 0.958767 26.089367 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= 0.958767 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440693 11.991863 2 0.958766 26.089352 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.220176578568712 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3688 % Double Excitation Contribution : 6.6312 % ||T1||/||T2|| : 3.7524 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 | | 0.956748 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.164055 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.105176 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059711 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193255 Printed all double excitations greater than 0.051502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3890 % Double Excitation Contribution : 8.6110 % ||T1||/||T2|| : 3.2578 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 | | 0.947061 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.139671 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.059206 | | 7 2 1 2 | 1 2 1 1 | 1 17 | 1113 | 0.059797 | | 5 2 3 2 | 6 2 1 1 | 16 17 | 1128 | -0.086651 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.094753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.191195 Printed all double excitations greater than 0.058689 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440693 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441061 12.001887 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441061 12.001882 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.737881572609041 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0019 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5649 % Double Excitation Contribution : 6.4351 % ||T1||/||T2|| : 3.8131 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 | | 0.957788 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.160999 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.102946 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.058632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193458 Printed all double excitations greater than 0.050735 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.028331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3827108729 10.4140926025 2 0.9362400609 25.4763880094 3 0.9538350292 25.9551714532 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.796231776311544 @@ 7 2 -108.242702588280466 @@ 7 3 -108.225107619937191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6666 % Double Excitation Contribution (+/-): 0.2565 % / 1.0769 % ||T1||/||T2|| : 8.6019 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 | | 0.981816 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.033021 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032751 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.059116 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023095 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4764 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4025 % Double Excitation Contribution (+/-): 0.8731 % / 4.7244 % ||T1||/||T2|| : 4.1067 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 | | 0.961485 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.146835 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.077353 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.094099 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.049215 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.194322 Printed all double excitations greater than 0.047318 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 41.2366 % Double Excitation Contribution (+/-): 10.7781 % / 47.9853 % ||T1||/||T2|| : 0.8377 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.224036 | | 5 3 | 1 1 | 11 | | 0.521793 | | 7 1 | 1 2 | 4 | | -0.276530 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.394828 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.316498 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.521187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.128431 Printed all double excitations greater than 0.153315 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= 0.953835 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382778 10.415922 2 0.936653 25.487637 3 0.955512 26.000800 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= 0.955512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382779 10.415937 2 0.936648 25.487481 3 0.955479 25.999910 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.223463524018626 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6720 % Double Excitation Contribution (+/-): 0.2555 % / 1.0725 % ||T1||/||T2|| : 8.6198 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 | | 0.981847 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032935 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032638 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.058935 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023048 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9466 % Double Excitation Contribution (+/-): 0.7722 % / 4.2811 % ||T1||/||T2|| : 4.3346 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 | | 0.963864 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.138021 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.070970 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.084645 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.050259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.194881 Printed all double excitations greater than 0.044959 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9999 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.2802 % Double Excitation Contribution (+/-): 11.2713 % / 50.4485 % ||T1||/||T2|| : 0.7875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | 0.229416 | | 5 3 | 1 1 | 11 | | 0.487737 | | 7 1 | 1 2 | 4 | | -0.281077 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.407357 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | -0.323776 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | 0.533868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.123742 Printed all double excitations greater than 0.157124 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= 0.936648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382774 10.415821 2 0.936743 25.490069 Converged root to diff. -0.000095 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.242199835114903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6722 % Double Excitation Contribution (+/-): 0.2555 % / 1.0724 % ||T1||/||T2|| : 8.6204 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 | | 0.981848 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032934 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.032637 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.058930 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.026455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198668 Printed all double excitations greater than 0.023046 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0622 % Double Excitation Contribution (+/-): 0.7501 % / 4.1877 % ||T1||/||T2|| : 4.3877 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 | | 0.964349 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.136055 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.069494 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.082585 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.050472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.195000 Printed all double excitations greater than 0.044442 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382774 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383271 10.429339 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383271 10.429341 Converged root to diff. -0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.795671425216725 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7065 % Double Excitation Contribution (+/-): 0.2493 % / 1.0442 % ||T1||/||T2|| : 8.7355 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 | | 0.982038 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.032388 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.031945 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.057735 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.025901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022746 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.143874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5033688700 13.6973637203 2 0.5139773513 13.9860351805 3 1.0454422716 28.4479313220 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.675573779183253 @@ 8 2 -108.664965297896103 @@ 8 3 -108.133500377556629 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9872 % Double Excitation Contribution : 2.0128 % ||T1||/||T2|| : 6.9772 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 | | -0.693055 | | 7 2 | 1 1 | 4 | | 0.693055 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006350 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006350 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005992 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005992 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007556 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008847 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007556 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008847 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013041 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009280 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.012941 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013730 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007346 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020483 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013838 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014133 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007530 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012083 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008931 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007530 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013041 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009280 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007346 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020483 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.012941 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013730 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013838 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012083 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008931 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014133 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008975 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008641 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008975 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008641 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022080 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005681 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022080 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011670 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008152 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008398 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015211 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007108 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009295 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009637 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007301 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009560 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015211 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005789 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009960 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006051 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008318 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009221 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009221 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006169 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009960 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008318 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021359 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005920 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021359 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006169 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010935 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005681 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022080 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022080 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011670 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008152 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008398 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007108 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009295 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009637 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007301 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009560 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015211 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015211 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006169 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009960 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006051 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008318 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008318 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005789 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009960 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005920 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021359 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009221 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009221 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006169 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021359 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010935 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013041 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007598 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010286 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013838 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007100 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015983 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016195 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009280 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010695 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.018086 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012688 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008955 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005824 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.013192 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017039 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007604 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020136 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009280 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007598 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010286 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.013192 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013041 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017039 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015983 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010695 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020136 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012688 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008955 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005824 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007604 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013838 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.018086 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007100 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.005675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3596 % Double Excitation Contribution : 3.6404 % ||T1||/||T2|| : 5.1448 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 | | 0.688627 | | 7 2 | 1 1 | 4 | | 0.688627 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041646 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.080684 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041646 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.080684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196326 Printed all double excitations greater than 0.038160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0171 % Double Excitation Contribution : 99.9829 % ||T1||/||T2|| : 0.0131 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 | | -0.009227 | | 7 2 | 1 1 | 4 | | 0.009227 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.681338 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.681338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.002613 Printed all double excitations greater than 0.199983 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.045442 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503693 13.706178 2 0.514426 13.998237 3 1.048328 28.526463 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.048328 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503684 13.705940 2 0.514414 13.997907 3 1.048247 28.524242 Converged root to diff. 0.000082 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.130696012892429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7059 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9895 % Double Excitation Contribution : 2.0105 % ||T1||/||T2|| : 6.9813 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 | | -0.693058 | | 7 2 | 1 1 | 4 | | 0.693058 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006351 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006351 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005989 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005989 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007556 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008851 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007556 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008851 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.013032 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009273 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.012949 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013754 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007357 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020498 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013831 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014124 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007535 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012075 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008934 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007535 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.013032 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009273 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007357 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020498 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.012949 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013754 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013831 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012075 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008934 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014124 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008977 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008648 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008977 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008648 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022067 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 368 | -0.005674 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022067 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011648 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008141 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008396 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015203 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007093 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009288 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009632 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007283 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009557 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015203 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005786 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009955 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006046 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008317 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009220 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009220 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006169 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009955 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008317 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021350 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005922 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021350 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006169 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010935 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 727 | 0.005674 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022067 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022067 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011648 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008141 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008396 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007093 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009288 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009632 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007283 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009557 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015203 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015203 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006169 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009955 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006046 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008317 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008317 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005786 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009955 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005922 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021350 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009220 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009220 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006169 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021350 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010935 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.013032 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007538 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010319 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013831 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007088 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015926 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016177 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009273 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010658 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.018061 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012672 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008948 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005820 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.013131 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017062 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007592 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020110 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009273 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007538 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010319 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.013131 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.013032 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017062 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015926 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010658 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020110 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012672 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008948 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005820 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007592 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013831 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.018061 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007088 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197979 Printed all double excitations greater than 0.005672 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3855 % Double Excitation Contribution : 3.6145 % ||T1||/||T2|| : 5.1640 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 | | 0.688710 | | 7 2 | 1 1 | 4 | | 0.688710 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041561 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.079980 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041561 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.079980 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196352 Printed all double excitations greater than 0.038023 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0166 % Double Excitation Contribution : 99.9834 % ||T1||/||T2|| : 0.0129 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 | | -0.009105 | | 7 2 | 1 1 | 4 | | 0.009105 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.681340 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.681340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.002577 Printed all double excitations greater than 0.199983 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= 0.514414 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505105 13.744618 2 0.516315 14.049637 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= 0.516315 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505101 13.744508 2 0.516309 14.049491 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.662633322059676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9994 % Double Excitation Contribution : 2.0006 % ||T1||/||T2|| : 6.9990 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 | | -0.693051 | | 7 2 | 1 1 | 4 | | 0.693051 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006365 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006365 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005976 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005976 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007557 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008863 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007557 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008863 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012995 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009235 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.013011 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013851 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007422 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020550 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013795 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014101 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007554 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012054 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008940 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007554 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012995 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009235 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007422 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020550 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.013011 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013851 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013795 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012054 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008940 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014101 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008991 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008675 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008991 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008675 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022021 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022021 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011540 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008085 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008384 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015167 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007042 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009267 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009616 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007202 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009552 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015167 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005776 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009937 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006018 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008318 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009215 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009215 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006170 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009937 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008318 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021313 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005926 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021313 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006170 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010930 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022021 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022021 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011540 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008085 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008384 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007042 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009267 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009616 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007202 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009552 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015167 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015167 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006170 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009937 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006018 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008318 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008318 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005776 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009937 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005926 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021313 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009215 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009215 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006170 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021313 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010930 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012995 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007233 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010462 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013795 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007051 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015634 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016109 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009235 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010471 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.017977 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012609 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008935 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005806 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012821 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017161 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007530 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020024 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009235 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007233 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010462 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012821 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012995 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017161 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015634 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010471 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020024 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012609 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008935 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005806 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007530 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013795 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.017977 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007051 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.005658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0495 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4903 % Double Excitation Contribution : 3.5097 % ||T1||/||T2|| : 5.2433 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 | | 0.689048 | | 7 2 | 1 1 | 4 | | 0.689048 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.041193 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.077140 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.041193 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.077140 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196459 Printed all double excitations greater than 0.037468 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505101 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505125 13.745153 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.673817543444017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7452 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9994 % Double Excitation Contribution : 2.0006 % ||T1||/||T2|| : 6.9990 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 | | -0.693051 | | 7 2 | 1 1 | 4 | | 0.693051 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006365 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006365 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.005976 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.005976 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.007557 | | 6 3 2 2 | 2 1 1 1 | 20 4 | 122 | -0.008863 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.007557 | | 7 3 3 2 | 1 1 1 1 | 22 4 | 124 | 0.008863 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | -0.012995 | | 1 3 5 2 | 5 2 1 1 | 29 5 | 165 | -0.009235 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.013011 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | -0.013851 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.007422 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | 0.020550 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | -0.013795 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.014101 | | 5 2 1 3 | 6 1 1 1 | 6 6 | 176 | -0.007554 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.012054 | | 5 2 1 3 | 2 1 2 1 | 8 6 | 178 | 0.008940 | | 5 2 1 3 | 1 2 1 1 | 1 7 | 205 | 0.007554 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | 0.012995 | | 7 2 3 3 | 1 1 1 1 | 22 6 | 192 | 0.009235 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.007422 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | -0.020550 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.013011 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | 0.013851 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | 0.013795 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.012054 | | 1 2 5 3 | 4 1 2 1 | 33 6 | 203 | -0.008940 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.014101 | | 5 8 1 5 | 2 1 1 2 | 2 9 | 274 | -0.008991 | | 5 8 1 5 | 3 1 1 2 | 3 9 | 275 | 0.008675 | | 5 8 1 5 | 4 1 1 2 | 4 9 | 276 | 0.008991 | | 5 8 1 5 | 5 1 1 2 | 5 9 | 277 | -0.008675 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | -0.022021 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | -0.022021 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | -0.011540 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.008085 | | 5 3 2 1 | 5 2 1 3 | 14 6 | 420 | -0.008384 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | -0.015167 | | 8 3 3 1 | 1 2 1 3 | 16 6 | 422 | -0.007042 | | 2 3 5 1 | 1 1 1 2 | 17 3 | 363 | 0.009267 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | 0.009616 | | 2 3 5 1 | 1 1 2 2 | 19 3 | 365 | -0.007202 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | -0.009552 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | -0.015167 | | 5 4 2 2 | 6 1 1 1 | 15 7 | 441 | -0.005776 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | 0.009937 | | 6 1 1 3 | 2 3 2 1 | 5 10 | 491 | 0.006018 | | 6 1 1 3 | 1 3 3 1 | 7 10 | 493 | 0.008318 | | 6 1 1 3 | 2 4 2 1 | 5 11 | 511 | 0.009215 | | 6 1 1 3 | 2 4 3 1 | 8 11 | 514 | 0.009215 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | -0.006170 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | 0.009937 | | 5 1 2 3 | 1 3 1 1 | 10 10 | 496 | 0.008318 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | -0.021313 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | 0.005926 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | 0.021313 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | 0.006170 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | 0.010930 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | -0.022021 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | 0.022021 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.011540 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.008085 | | 5 2 3 1 | 4 2 1 3 | 14 6 | 780 | 0.008384 | | 5 2 3 1 | 5 2 1 3 | 15 6 | 781 | 0.007042 | | 3 2 5 1 | 1 1 1 2 | 17 3 | 723 | -0.009267 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | -0.009616 | | 3 2 5 1 | 1 1 2 2 | 19 3 | 725 | 0.007202 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | 0.009552 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | -0.015167 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | 0.015167 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | -0.006170 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | 0.009937 | | 7 1 1 2 | 3 5 1 1 | 3 11 | 869 | -0.006018 | | 7 1 1 2 | 1 5 3 1 | 7 11 | 873 | 0.008318 | | 8 1 2 2 | 1 5 1 1 | 10 11 | 876 | -0.008318 | | 5 1 3 2 | 4 1 1 1 | 14 7 | 800 | 0.005776 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | -0.009937 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | -0.005926 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | -0.021313 | | 7 4 1 3 | 2 1 2 1 | 5 12 | 891 | 0.009215 | | 7 4 1 3 | 2 1 3 1 | 8 12 | 894 | -0.009215 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | -0.006170 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | -0.021313 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | -0.010930 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | -0.012995 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.007233 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | -0.010462 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | -0.013795 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | -0.007051 | | 7 1 2 1 | 2 5 1 2 | 5 10 | 1130 | 0.015634 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.016109 | | 6 1 3 1 | 1 5 1 2 | 7 10 | 1132 | -0.009235 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | -0.010471 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.017977 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.012609 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | -0.008935 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | 0.005806 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012821 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | -0.017161 | | 4 1 5 1 | 1 1 2 3 | 11 11 | 1147 | -0.007530 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020024 | | 8 3 1 3 | 1 2 1 1 | 1 19 | 1225 | -0.009235 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.007233 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | 0.010462 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012821 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | -0.012995 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | 0.017161 | | 4 3 5 3 | 1 1 1 1 | 10 18 | 1223 | -0.015634 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | 0.010471 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020024 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.012609 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | 0.008935 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | -0.005806 | | 7 5 2 5 | 2 1 1 1 | 5 20 | 1240 | 0.007530 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | -0.013795 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.017977 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | 0.007051 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.016109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197989 Printed all double excitations greater than 0.005658 ******************************************************************************* -------------------------- 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= 0.964612 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4637696801 12.6198149513 2 0.4935004841 13.4288312800 3 0.8855628525 24.0973910215 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.715172969018795 @@ 8 2 -108.685442165087309 @@ 8 3 -108.293379796661256 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6198 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4535 % Double Excitation Contribution (+/-): 0.0961 % / 0.4504 % ||T1||/||T2|| : 13.4901 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 | | 0.695719 | | 7 2 | 1 1 | 4 | | 0.695719 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003484 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003484 | | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003105 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003105 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003964 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004619 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003964 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004619 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003944 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004233 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006206 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007146 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008247 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003668 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003443 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006853 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004332 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003443 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003944 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007397 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007146 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004160 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008247 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004233 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006206 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003479 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006853 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002985 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004332 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003668 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004731 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004509 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004731 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004509 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011373 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003386 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005186 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003362 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005939 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003978 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003592 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004189 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007612 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004525 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004683 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004731 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003564 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004919 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003029 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003258 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003116 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003146 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005009 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003180 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004658 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003251 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004084 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.005001 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004101 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006672 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003893 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003360 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005130 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004247 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012138 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003874 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004831 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003423 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010423 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003703 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005183 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003386 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005186 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003362 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011373 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003029 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005939 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003978 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003592 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004189 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004525 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003258 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004683 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004731 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003564 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004919 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003116 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007612 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.005001 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005009 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004101 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003146 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003703 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004247 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012138 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003360 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005130 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003423 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010423 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003874 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004831 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003180 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004658 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006672 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003251 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004084 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003893 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005183 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004662 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006755 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003627 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004921 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006882 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003609 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003604 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003860 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007472 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005276 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008227 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003249 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004622 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004809 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006077 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006371 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004718 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004542 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008414 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005974 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003790 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010013 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003249 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004622 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004542 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007397 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003627 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004160 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004921 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008414 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004662 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006755 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005974 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003860 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007472 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004809 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003479 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010013 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002985 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006371 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004718 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003790 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006882 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006077 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003609 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003604 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005276 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9352 % Double Excitation Contribution (+/-): 0.1224 % / 0.9424 % ||T1||/||T2|| : 9.6392 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 | | 0.696110 | | 7 2 | 1 1 | 4 | | -0.696110 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.021170 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.041078 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.021170 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.041078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020638 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.0974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2300 % Double Excitation Contribution (+/-): 0.4494 % / 98.3206 % ||T1||/||T2|| : 0.1116 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 | | -0.069827 | | 8 1 | 1 3 | 3 | | 0.086010 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.687036 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.687036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.022181 Printed all double excitations greater than 0.198766 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= 0.885563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463954 12.624817 2 0.493808 13.437209 3 0.887255 24.143437 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= 0.887255 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463950 12.624727 2 0.493804 13.437079 3 0.887220 24.142492 Converged root to diff. 0.000035 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.291722372347053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4542 % Double Excitation Contribution (+/-): 0.0959 % / 0.4498 % ||T1||/||T2|| : 13.4994 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 | | 0.695717 | | 7 2 | 1 1 | 4 | | 0.695717 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003485 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003485 | | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003104 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003104 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003964 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004619 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003964 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004619 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003941 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004234 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006212 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007142 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008249 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003665 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003444 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006847 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004332 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003444 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003941 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007377 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007142 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004153 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008249 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004234 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006212 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003474 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006847 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002988 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004332 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003665 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004731 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004511 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004731 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004511 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011367 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003381 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005182 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003362 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005931 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003974 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003591 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004189 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007609 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004521 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004681 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004729 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003557 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004918 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003029 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003258 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003117 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003145 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005011 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003179 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004657 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003252 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004084 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004999 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004101 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006668 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003892 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003354 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005123 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004232 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012119 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003870 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004827 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003421 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010419 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003702 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005182 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003381 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005182 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003362 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011367 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003029 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005931 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003974 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003591 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004189 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004521 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003258 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004681 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004729 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003557 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004918 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003117 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007609 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004999 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005011 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004101 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003145 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003702 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004232 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012119 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003354 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005123 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003421 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010419 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003870 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004827 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003179 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004657 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006668 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003252 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004084 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003892 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005182 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004661 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006751 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003609 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004928 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006879 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003604 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003599 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003844 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007456 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005270 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008220 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003248 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004619 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004801 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006069 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006364 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004716 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004537 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008393 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.005981 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003786 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.010002 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003248 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004619 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004537 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007377 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003609 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004153 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004928 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008393 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004661 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006751 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.005981 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003844 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007456 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004801 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003474 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.010002 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002988 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006364 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004716 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003786 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006879 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006069 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003604 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003599 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005270 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008220 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9408 % Double Excitation Contribution (+/-): 0.1221 % / 0.9371 % ||T1||/||T2|| : 9.6648 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 | | 0.696123 | | 7 2 | 1 1 | 4 | | -0.696123 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.021129 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.040816 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.021129 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.040816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020584 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2357 % Double Excitation Contribution (+/-): 0.4479 % / 98.3164 % ||T1||/||T2|| : 0.1119 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 | | -0.070038 | | 8 1 | 1 3 | 3 | | 0.086171 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | 0.687013 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.687013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.022233 Printed all double excitations greater than 0.198760 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= 0.493804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464727 12.645859 2 0.495096 13.472251 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= 0.495096 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464725 12.645805 2 0.495093 13.472176 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.683849266458509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6458 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4574 % Double Excitation Contribution (+/-): 0.0952 % / 0.4474 % ||T1||/||T2|| : 13.5387 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 | | 0.695695 | | 7 2 | 1 1 | 4 | | 0.695695 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003489 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003489 | | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003101 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003101 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003963 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004622 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003963 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004622 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003935 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004243 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006233 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007131 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008256 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003658 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003450 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006829 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004331 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003450 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003935 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007292 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007131 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004124 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008256 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004243 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006233 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003455 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006829 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002992 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004331 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003658 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004734 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004519 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004734 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004519 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003365 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005172 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003359 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005895 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003956 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003588 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004188 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007594 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004496 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004675 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004723 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003530 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004917 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003026 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003252 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003117 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003137 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005016 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002954 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003179 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004654 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003256 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004083 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004991 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004098 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006645 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003887 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003323 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005093 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004170 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012023 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003853 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004806 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003416 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010400 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003698 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005179 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003365 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005172 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003359 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003026 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005895 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003956 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003588 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004188 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004496 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003252 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004675 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004723 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003530 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004917 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003117 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007594 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004991 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005016 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004098 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003137 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003698 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004170 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012023 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003323 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005093 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003416 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010400 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003853 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004806 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002954 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003179 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004654 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006645 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003256 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004083 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003887 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005179 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004656 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006737 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003529 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004957 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006866 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003591 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003585 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003767 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007369 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005252 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008197 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003247 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004605 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004756 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006045 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006340 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004714 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004519 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008295 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006008 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003767 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009965 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003247 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004605 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004519 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007292 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003529 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004124 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004957 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008295 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004656 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006737 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006008 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003767 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007369 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004756 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003455 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009965 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002992 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006340 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004714 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003767 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006866 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006045 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003591 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003585 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005252 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9640 % Double Excitation Contribution (+/-): 0.1211 % / 0.9149 % ||T1||/||T2|| : 9.7737 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 | | 0.696177 | | 7 2 | 1 1 | 4 | | -0.696177 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.020984 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.039728 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.020984 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.039728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198961 Printed all double excitations greater than 0.020357 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464771 12.647052 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.714172034992202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4574 % Double Excitation Contribution (+/-): 0.0952 % / 0.4474 % ||T1||/||T2|| : 13.5387 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 | | 0.695695 | | 7 2 | 1 1 | 4 | | 0.695695 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | (-) 76 | -0.003489 | | 5 4 1 1 | 4 1 2 3 | 10 3 | (-) 78 | -0.003489 | | 5 3 1 2 | 4 1 2 1 | 10 4 | (-) 112 | -0.003101 | | 5 3 1 2 | 6 1 2 1 | 12 4 | (-) 114 | -0.003101 | | 6 3 2 2 | 1 1 1 1 | 19 4 | (-) 121 | 0.003963 | | 6 3 2 2 | 2 1 1 1 | 20 4 | (-) 122 | -0.004622 | | 6 3 2 2 | 3 1 1 1 | 21 4 | (-) 123 | 0.003963 | | 7 3 3 2 | 1 1 1 1 | 22 4 | (-) 124 | -0.004622 | | 1 3 5 2 | 4 2 1 1 | 28 5 | (+) 164 | -0.003935 | | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.004243 | | 1 3 5 2 | 2 2 2 1 | 31 5 | (-) 167 | -0.006233 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.007131 | | 1 3 5 2 | 4 2 2 1 | 33 5 | (-) 169 | -0.008256 | | 5 2 1 3 | 5 1 1 1 | 5 6 | (-) 175 | 0.003658 | | 5 2 1 3 | 6 1 1 1 | 6 6 | (-) 176 | -0.003450 | | 5 2 1 3 | 1 1 2 1 | 7 6 | (-) 177 | 0.006829 | | 5 2 1 3 | 2 1 2 1 | 8 6 | (-) 178 | -0.004331 | | 5 2 1 3 | 1 2 1 1 | 1 7 | (-) 205 | -0.003450 | | 6 2 2 3 | 3 1 1 1 | 21 6 | (+) 191 | -0.003935 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (+) 193 | 0.007292 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.007131 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (+) 194 | -0.004124 | | 7 2 3 3 | 3 1 1 1 | 24 6 | (-) 194 | -0.008256 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.004243 | | 1 2 5 3 | 2 1 1 1 | 26 6 | (-) 196 | -0.006233 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (+) 202 | -0.003455 | | 1 2 5 3 | 3 1 2 1 | 32 6 | (-) 202 | 0.006829 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (+) 203 | -0.002992 | | 1 2 5 3 | 4 1 2 1 | 33 6 | (-) 203 | -0.004331 | | 1 2 5 3 | 5 1 2 1 | 34 6 | (-) 204 | 0.003658 | | 5 8 1 5 | 2 1 1 2 | 2 9 | (-) 274 | -0.004734 | | 5 8 1 5 | 3 1 1 2 | 3 9 | (-) 275 | 0.004519 | | 5 8 1 5 | 4 1 1 2 | 4 9 | (-) 276 | -0.004734 | | 5 8 1 5 | 5 1 1 2 | 5 9 | (-) 277 | 0.004519 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 367 | -0.011346 | | 6 3 1 1 | 2 2 1 2 | 2 4 | (-) 368 | -0.003365 | | 6 3 1 1 | 1 2 2 2 | 4 4 | (-) 370 | -0.005172 | | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 371 | -0.003359 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.005895 | | 5 3 2 1 | 2 2 1 2 | 11 4 | (-) 377 | -0.003956 | | 5 3 2 1 | 3 2 1 3 | 12 6 | (+) 418 | -0.003588 | | 5 3 2 1 | 5 2 1 3 | 14 6 | (-) 420 | -0.004188 | | 5 3 2 1 | 6 2 1 3 | 15 6 | (-) 421 | -0.007594 | | 8 3 3 1 | 1 2 1 3 | 16 6 | (-) 422 | -0.004496 | | 2 3 5 1 | 1 1 1 2 | 17 3 | (-) 363 | 0.004675 | | 2 3 5 1 | 2 1 1 2 | 18 3 | (-) 364 | 0.004723 | | 2 3 5 1 | 1 1 2 2 | 19 3 | (-) 365 | -0.003530 | | 2 3 5 1 | 2 1 2 2 | 20 3 | (-) 366 | -0.004917 | | 2 3 5 1 | 1 2 2 2 | 19 4 | (-) 385 | -0.003026 | | 2 3 5 1 | 1 2 1 3 | 17 6 | (-) 423 | 0.003252 | | 2 3 5 1 | 1 2 2 3 | 19 6 | (-) 425 | -0.003117 | | 5 4 2 2 | 6 1 1 1 | 15 7 | (-) 441 | 0.003137 | | 6 1 1 3 | 3 3 2 1 | 6 10 | (+) 492 | 0.005016 | | 6 1 1 3 | 2 4 1 1 | 2 11 | (+) 508 | -0.002954 | | 6 1 1 3 | 1 4 2 1 | 4 11 | (+) 510 | 0.003179 | | 6 1 1 3 | 2 4 3 1 | 8 11 | (-) 514 | -0.004654 | | 6 1 1 3 | 2 5 1 1 | 2 12 | (-) 528 | 0.003256 | | 6 1 1 3 | 3 5 1 1 | 3 12 | (-) 529 | 0.004083 | | 5 1 2 3 | 3 2 1 1 | 12 9 | (-) 478 | -0.004991 | | 5 1 2 3 | 1 3 1 1 | 10 10 | (-) 496 | -0.004098 | | 5 1 2 3 | 5 4 1 1 | 14 11 | (-) 520 | -0.006645 | | 5 1 2 3 | 3 5 1 1 | 12 12 | (+) 538 | -0.003887 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (+) 502 | 0.003323 | | 8 1 3 3 | 1 3 1 1 | 16 10 | (-) 502 | -0.005093 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (+) 484 | 0.004170 | | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.012023 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (+) 485 | -0.003853 | | 2 1 5 3 | 1 2 2 1 | 19 9 | (-) 485 | -0.004806 | | 2 1 5 3 | 1 3 1 1 | 17 10 | (+) 503 | 0.003416 | | 6 7 1 5 | 3 3 2 1 | 6 15 | (-) 592 | 0.010400 | | 2 7 5 5 | 2 2 2 1 | 20 14 | (-) 586 | 0.003698 | | 2 7 5 5 | 2 3 1 2 | 18 18 | (-) 664 | 0.005179 | | 7 2 1 1 | 1 2 1 2 | 1 4 | (-) 727 | -0.003365 | | 7 2 1 1 | 3 2 1 2 | 3 4 | (-) 729 | 0.005172 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 730 | -0.003359 | | 7 2 1 1 | 3 2 2 2 | 6 4 | (-) 732 | -0.011346 | | 7 2 1 1 | 1 1 2 3 | 4 5 | (-) 750 | -0.003026 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | -0.005895 | | 5 2 3 1 | 1 2 1 2 | 11 4 | (-) 737 | -0.003956 | | 5 2 3 1 | 2 2 1 3 | 12 6 | (+) 778 | -0.003588 | | 5 2 3 1 | 4 2 1 3 | 14 6 | (-) 780 | -0.004188 | | 5 2 3 1 | 5 2 1 3 | 15 6 | (-) 781 | -0.004496 | | 5 2 3 1 | 6 2 1 3 | 16 6 | (-) 782 | 0.003252 | | 3 2 5 1 | 1 1 1 2 | 17 3 | (-) 723 | 0.004675 | | 3 2 5 1 | 2 1 1 2 | 18 3 | (-) 724 | 0.004723 | | 3 2 5 1 | 1 1 2 2 | 19 3 | (-) 725 | -0.003530 | | 3 2 5 1 | 2 1 2 2 | 20 3 | (-) 726 | -0.004917 | | 3 2 5 1 | 2 2 1 3 | 18 6 | (-) 784 | -0.003117 | | 3 2 5 1 | 2 2 2 3 | 20 6 | (-) 786 | -0.007594 | | 7 1 1 2 | 3 4 3 1 | 9 10 | (-) 855 | 0.004991 | | 7 1 1 2 | 1 5 2 1 | 4 11 | (+) 870 | 0.005016 | | 7 1 1 2 | 1 5 3 1 | 7 11 | (-) 873 | 0.004098 | | 5 1 3 2 | 4 1 1 1 | 14 7 | (-) 800 | 0.003137 | | 5 1 3 2 | 1 3 1 1 | 11 9 | (-) 837 | -0.003698 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (+) 862 | 0.004170 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.012023 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (+) 880 | 0.003323 | | 5 1 3 2 | 4 5 1 1 | 14 11 | (-) 880 | -0.005093 | | 5 1 3 2 | 5 5 1 1 | 15 11 | (+) 881 | 0.003416 | | 3 1 5 2 | 2 3 1 1 | 18 9 | (-) 844 | 0.010400 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (+) 863 | -0.003853 | | 3 1 5 2 | 1 4 1 1 | 17 10 | (-) 863 | -0.004806 | | 3 1 5 2 | 2 5 2 1 | 20 11 | (+) 886 | -0.002954 | | 7 4 1 3 | 2 1 1 1 | 2 12 | (+) 888 | 0.003179 | | 7 4 1 3 | 2 1 2 1 | 5 12 | (-) 891 | 0.004654 | | 5 4 3 3 | 2 1 1 1 | 12 12 | (-) 898 | -0.006645 | | 3 4 5 3 | 2 1 2 1 | 20 12 | (-) 906 | -0.003256 | | 7 6 1 5 | 3 1 2 1 | 6 13 | (-) 912 | -0.004083 | | 8 6 2 5 | 1 1 1 1 | 10 13 | (+) 916 | 0.003887 | | 3 6 5 5 | 2 3 1 2 | 18 18 | (-) 1024 | 0.005179 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (+) 1127 | 0.004656 | | 8 1 1 1 | 1 5 2 2 | 2 10 | (-) 1127 | 0.006737 | | 8 1 1 1 | 1 1 1 3 | 1 11 | (-) 1137 | 0.003529 | | 8 1 1 1 | 1 1 2 3 | 2 11 | (-) 1138 | 0.004957 | | 8 1 1 1 | 1 2 1 3 | 1 12 | (-) 1148 | 0.006866 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (+) 1161 | -0.003591 | | 8 1 1 1 | 1 3 3 3 | 3 13 | (-) 1161 | 0.003585 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (+) 1130 | 0.003767 | | 7 1 2 1 | 2 5 1 2 | 5 10 | (-) 1130 | -0.007369 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (+) 1162 | 0.005252 | | 7 1 2 1 | 1 3 1 3 | 4 13 | (-) 1162 | -0.008197 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (+) 1132 | 0.003247 | | 6 1 3 1 | 1 5 1 2 | 7 10 | (-) 1132 | 0.004605 | | 6 1 3 1 | 3 1 1 3 | 9 11 | (-) 1145 | 0.004756 | | 6 1 3 1 | 2 3 1 3 | 8 13 | (-) 1166 | -0.006045 | | 6 1 3 1 | 1 4 1 3 | 7 14 | (-) 1176 | -0.006340 | | 6 1 3 1 | 2 4 1 3 | 8 14 | (-) 1177 | 0.004714 | | 4 1 5 1 | 1 4 2 2 | 11 9 | (+) 1125 | -0.004519 | | 4 1 5 1 | 1 5 1 2 | 10 10 | (-) 1135 | 0.008295 | | 4 1 5 1 | 1 5 2 2 | 11 10 | (-) 1136 | 0.006008 | | 4 1 5 1 | 1 1 2 3 | 11 11 | (-) 1147 | 0.003767 | | 4 1 5 1 | 1 3 1 3 | 10 13 | (-) 1168 | -0.009965 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (+) 1225 | -0.003247 | | 8 3 1 3 | 1 2 1 1 | 1 19 | (-) 1225 | -0.004605 | | 7 3 2 3 | 2 1 1 1 | 5 18 | (+) 1218 | -0.004519 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (+) 1228 | -0.007292 | | 7 3 2 3 | 1 2 1 1 | 4 19 | (-) 1228 | 0.003529 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (+) 1229 | 0.004124 | | 7 3 2 3 | 2 2 1 1 | 5 19 | (-) 1229 | 0.004957 | | 7 3 2 3 | 3 2 1 1 | 6 19 | (-) 1230 | 0.008295 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (+) 1220 | -0.004656 | | 6 3 3 3 | 1 1 1 1 | 7 18 | (-) 1220 | -0.006737 | | 6 3 3 3 | 1 2 1 1 | 7 19 | (-) 1231 | 0.006008 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (+) 1223 | 0.003767 | | 4 3 5 3 | 1 1 1 1 | 10 18 | (-) 1223 | -0.007369 | | 8 5 1 5 | 1 1 3 1 | 3 20 | (-) 1238 | 0.004756 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (+) 1259 | 0.003455 | | 8 5 1 5 | 1 3 2 1 | 2 22 | (-) 1259 | -0.009965 | | 8 5 1 5 | 1 3 3 1 | 3 22 | (+) 1260 | 0.002992 | | 8 5 1 5 | 1 4 1 1 | 1 23 | (-) 1269 | -0.006340 | | 8 5 1 5 | 1 4 2 1 | 2 23 | (-) 1270 | 0.004714 | | 7 5 2 5 | 2 1 1 1 | 5 20 | (-) 1240 | 0.003767 | | 7 5 2 5 | 3 1 1 1 | 6 20 | (-) 1241 | -0.006866 | | 7 5 2 5 | 1 3 1 1 | 4 22 | (-) 1261 | -0.006045 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (+) 1254 | -0.003591 | | 6 5 3 5 | 2 2 1 1 | 8 21 | (-) 1254 | 0.003585 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (+) 1255 | 0.005252 | | 6 5 3 5 | 3 2 1 1 | 9 21 | (-) 1255 | -0.008197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002946 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8808190399 Total MP2 energy: -109.1602325849 Total CC2 energy: -109.1626427571 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9517130 | 25.89743 | 208876.857 | 95.85 | | ^1Ag | 2 | 0.9889269 | 26.91007 | 217044.370 | 95.50 | | ^1Ag | 3 | 1.0859543 | 29.55032 | 238339.420 | 95.36 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8703257 | 23.68277 | 191014.402 | 99.37 | | ^3Ag | 2 | 0.9611399 | 26.15395 | 210945.831 | 98.72 | | ^3Ag | 3 | 1.0098505 | 27.47943 | 221636.555 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5776959 | 15.71991 | 126789.593 | 95.04 | | ^1B3u | 2 | 0.9948397 | 27.07097 | 218342.076 | 96.16 | | ^1B3u | 3 | 1.0827879 | 29.46416 | 237644.472 | 98.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4705958 | 12.80556 | 103283.835 | 98.95 | | ^3B3u | 2 | 0.9690928 | 26.37036 | 212691.288 | 98.87 | | ^3B3u | 3 | 1.0453803 | 28.44624 | 229434.446 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5776959 | 15.71991 | 126789.593 | 95.04 | | ^1B2u | 2 | 0.9948397 | 27.07097 | 218342.076 | 96.16 | | ^1B2u | 3 | 1.0827879 | 29.46416 | 237644.472 | 98.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4705958 | 12.80556 | 103283.835 | 98.95 | | ^3B2u | 2 | 0.9690928 | 26.37036 | 212691.288 | 98.87 | | ^3B2u | 3 | 1.0453803 | 28.44624 | 229434.446 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0860668 | 29.55338 | 238364.107 | 97.56 | | ^1B1g | 2 | 1.0890552 | 29.63470 | 239019.984 | 97.77 | | ^1B1g | 3 | 1.7555666 | 47.77140 | 385302.322 | 34.71 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0623076 | 28.90686 | 233149.572 | 99.39 | | ^3B1g | 2 | 1.0895739 | 29.64881 | 239133.822 | 99.31 | | ^3B1g | 3 | 1.7921030 | 48.76560 | 393321.143 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5289143 | 14.39249 | 116083.269 | 98.23 | | ^1B1u | 2 | 0.7319053 | 19.91616 | 160634.636 | 97.88 | | ^1B1u | 3 | 0.8589741 | 23.37387 | 188523.025 | 95.87 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4280785 | 11.64861 | 93952.380 | 99.62 | | ^3B1u | 2 | 0.4721983 | 12.84917 | 103635.554 | 99.60 | | ^3B1u | 3 | 0.8084974 | 22.00033 | 177444.675 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4447576 | 12.10247 | 97613.019 | 96.28 | | ^1B2g | 2 | 0.9792758 | 26.64745 | 214926.194 | 97.04 | | ^1B2g | 3 | 1.0756704 | 29.27048 | 236082.354 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3863111 | 10.51206 | 84785.489 | 99.10 | | ^3B2g | 2 | 0.9560469 | 26.01536 | 209828.035 | 99.17 | | ^3B2g | 3 | 1.0578953 | 28.78680 | 232181.181 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4447576 | 12.10247 | 97613.019 | 96.28 | | ^1B3g | 2 | 0.9792758 | 26.64745 | 214926.194 | 97.04 | | ^1B3g | 3 | 1.0756704 | 29.27048 | 236082.354 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3863111 | 10.51206 | 84785.489 | 99.10 | | ^3B3g | 2 | 0.9560469 | 26.01536 | 209828.035 | 99.17 | | ^3B3g | 3 | 1.0578953 | 28.78680 | 232181.181 | 98.82 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5120484 | 13.93355 | 112381.628 | 98.59 | | ^1Au | 2 | 0.5289142 | 14.39249 | 116083.253 | 98.23 | | ^1Au | 3 | 1.3239172 | 36.02562 | 290566.245 | 95.44 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4722003 | 12.84922 | 103635.979 | 99.60 | | ^3Au | 2 | 0.5093597 | 13.86038 | 111791.538 | 99.45 | | ^3Au | 3 | 1.3053613 | 35.52069 | 286493.686 | 98.87 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.2109297623 2 ^1Ag -108.1737158341 3 ^1Ag -108.0766884472 1 ^3Ag -108.2923170951 2 ^3Ag -108.2015028233 3 ^3Ag -108.1527922976 1 ^1B3u -108.5849468592 2 ^1B3u -108.1678030502 3 ^1B3u -108.0798548619 1 ^3B3u -108.6920469752 2 ^3B3u -108.1935499345 3 ^3B3u -108.1172624941 1 ^1B2u -108.5849468592 2 ^1B2u -108.1678030502 3 ^1B2u -108.0798548619 1 ^3B2u -108.6920469752 2 ^3B2u -108.1935499345 3 ^3B2u -108.1172624941 1 ^1B1g -108.0765759636 2 ^1B1g -108.0735875684 3 ^1B1g -107.4070761859 1 ^3B1g -108.1003351327 2 ^3B1g -108.0730688825 3 ^3B1g -107.3705397518 1 ^1B1u -108.6337284627 2 ^1B1u -108.4307374957 3 ^1B1u -108.3036686440 1 ^3B1u -108.7345642132 2 ^3B1u -108.6904444248 3 ^3B1u -108.3541453218 1 ^1B2g -108.7178851150 2 ^1B2g -108.1833669533 3 ^1B2g -108.0869723938 1 ^3B2g -108.7763316393 2 ^3B2g -108.2065958739 3 ^3B2g -108.1047474475 1 ^1B3g -108.7178851150 2 ^1B3g -108.1833669533 3 ^1B3g -108.0869723938 1 ^3B3g -108.7763316393 2 ^3B3g -108.2065958739 3 ^3B3g -108.1047474475 1 ^1Au -108.6505943798 2 ^1Au -108.6337285357 3 ^1Au -107.8387255181 1 ^3Au -108.6904424871 2 ^3Au -108.6532830260 3 ^3Au -107.8572814656 Total SCF energy: -108.8808190399 Total RSTAR energy: -109.1626427571 Total CCSD energy: -109.1702190040 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9364811 | 25.48295 | 205533.851 | 80.92 | | ^1Ag | 2 | 0.9679105 | 26.33818 | 212431.801 | 54.11 | | ^1Ag | 3 | 0.9935235 | 27.03515 | 218053.205 | 88.34 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8658928 | 23.56214 | 190041.494 | 98.97 | | ^3Ag | 2 | 0.9593009 | 26.10391 | 210542.209 | 98.57 | | ^3Ag | 3 | 1.0123101 | 27.54636 | 222176.381 | 98.25 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5645488 | 15.36215 | 123904.133 | 90.39 | | ^1B3u | 2 | 0.9851808 | 26.80813 | 216222.185 | 88.66 | | ^1B3u | 3 | 1.0401741 | 28.30458 | 228291.829 | 16.07 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4658396 | 12.67614 | 102239.970 | 98.52 | | ^3B3u | 2 | 0.9460279 | 25.74273 | 207629.125 | 67.29 | | ^3B3u | 3 | 0.9720348 | 26.45041 | 213336.978 | 85.67 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5645488 | 15.36215 | 123904.133 | 90.39 | | ^1B2u | 2 | 0.9851808 | 26.80813 | 216222.185 | 88.66 | | ^1B2u | 3 | 1.0401741 | 28.30458 | 228291.829 | 16.07 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4658396 | 12.67614 | 102239.970 | 98.52 | | ^3B2u | 2 | 0.9460279 | 25.74273 | 207629.125 | 67.29 | | ^3B2u | 3 | 0.9720348 | 26.45041 | 213336.978 | 85.67 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9392009 | 25.55696 | 206130.764 | 0.37 | | ^1B1g | 2 | 1.0610857 | 28.87361 | 232881.396 | 89.07 | | ^1B1g | 3 | 1.0681576 | 29.06605 | 234433.487 | 92.66 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9096919 | 24.75398 | 199654.292 | 0.00 | | ^3B1g | 2 | 1.0201794 | 27.76049 | 223903.505 | 28.95 | | ^3B1g | 3 | 1.0484001 | 28.52842 | 230097.215 | 95.87 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5207816 | 14.17119 | 114298.350 | 96.89 | | ^1B1u | 2 | 0.7318170 | 19.91375 | 160615.276 | 96.91 | | ^1B1u | 3 | 0.8598894 | 23.39878 | 188723.909 | 94.57 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4186957 | 11.39329 | 91893.085 | 99.51 | | ^3B1u | 2 | 0.4664995 | 12.69410 | 102384.812 | 99.49 | | ^3B1u | 3 | 0.8052180 | 21.91110 | 176724.925 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4418584 | 12.02358 | 96976.711 | 94.58 | | ^1B2g | 2 | 0.9663099 | 26.29463 | 212080.507 | 94.20 | | ^1B2g | 3 | 1.0607057 | 28.86327 | 232797.993 | 76.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3840379 | 10.45020 | 84286.583 | 98.88 | | ^3B2g | 2 | 0.9448111 | 25.70962 | 207362.064 | 98.39 | | ^3B2g | 3 | 1.0283308 | 27.98230 | 225692.511 | 61.55 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4418584 | 12.02358 | 96976.711 | 94.58 | | ^1B3g | 2 | 0.9663099 | 26.29463 | 212080.507 | 94.20 | | ^1B3g | 3 | 1.0607057 | 28.86327 | 232797.993 | 76.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3840379 | 10.45020 | 84286.583 | 98.88 | | ^3B3g | 2 | 0.9448111 | 25.70962 | 207362.064 | 98.39 | | ^3B3g | 3 | 1.0283308 | 27.98230 | 225692.511 | 61.55 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5082194 | 13.82935 | 111541.255 | 98.06 | | ^1Au | 2 | 0.5207815 | 14.17119 | 114298.332 | 96.89 | | ^1Au | 3 | 1.1438741 | 31.12640 | 251051.347 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4664996 | 12.69410 | 102384.816 | 99.49 | | ^3Au | 2 | 0.4996230 | 13.59543 | 109654.563 | 99.10 | | ^3Au | 3 | 0.9646116 | 26.24842 | 211707.783 | 1.58 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.2337378662 2 ^1Ag -108.2023084931 3 ^1Ag -108.1766954901 1 ^3Ag -108.3043262390 2 ^3Ag -108.2109181059 3 ^3Ag -108.1579089194 1 ^1B3u -108.6056702280 2 ^1B3u -108.1850382295 3 ^1B3u -108.1300448842 1 ^3B3u -108.7043794208 2 ^3B3u -108.2241910919 3 ^3B3u -108.1981842002 1 ^1B2u -108.6056702280 2 ^1B2u -108.1850382295 3 ^1B2u -108.1300448842 1 ^3B2u -108.7043794208 2 ^3B2u -108.2241910919 3 ^3B2u -108.1981842002 1 ^1B1g -108.2310181267 2 ^1B1g -108.1091332776 3 ^1B1g -108.1020614315 1 ^3B1g -108.2605271052 2 ^3B1g -108.1500395627 3 ^3B1g -108.1218189422 1 ^1B1u -108.6494373960 2 ^1B1u -108.4384019553 3 ^1B1u -108.3103295966 1 ^3B1u -108.7515232962 2 ^3B1u -108.7037194706 3 ^3B1u -108.3650009899 1 ^1B2g -108.7283605945 2 ^1B2g -108.2039091050 3 ^1B2g -108.1095132939 1 ^3B2g -108.7861810706 2 ^3B2g -108.2254079123 3 ^3B2g -108.1418882491 1 ^1B3g -108.7283605945 2 ^1B3g -108.2039091050 3 ^1B3g -108.1095132939 1 ^3B3g -108.7861810706 2 ^3B3g -108.2254079123 3 ^3B3g -108.1418882491 1 ^1Au -108.6619996465 2 ^1Au -108.6494374796 3 ^1Au -108.0263448901 1 ^3Au -108.7037194532 2 ^3Au -108.6705960478 3 ^3Au -108.2056073585 Total SCF energy: -108.8808190399 Total RSTAR energy: -109.1702190040 Total CC3 energy: -109.1789426492 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8557527 | 23.28621 | 187816.000 | 0.53 | | ^1Ag | 2 | 0.8817894 | 23.99471 | 193530.406 | 9.62 | | ^1Ag | 3 | 0.9343477 | 25.42489 | 205065.619 | 51.64 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8642595 | 23.51770 | 189683.023 | 98.76 | | ^3Ag | 2 | 0.9592077 | 26.10137 | 210521.762 | 98.28 | | ^3Ag | 3 | 1.0095615 | 27.47157 | 221573.132 | 97.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5615383 | 15.28024 | 123243.419 | 87.47 | | ^1B3u | 2 | 0.9396526 | 25.56925 | 206229.916 | 14.68 | | ^1B3u | 3 | 0.9885028 | 26.89853 | 216951.285 | 82.05 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4657498 | 12.67370 | 102220.271 | 98.18 | | ^3B3u | 2 | 0.8670521 | 23.59369 | 190295.947 | 6.42 | | ^3B3u | 3 | 0.9349850 | 25.44224 | 205205.480 | 3.36 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5615383 | 15.28024 | 123243.419 | 87.47 | | ^1B2u | 2 | 0.9396526 | 25.56925 | 206229.916 | 14.68 | | ^1B2u | 3 | 0.9885028 | 26.89853 | 216951.285 | 82.05 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4657498 | 12.67370 | 102220.271 | 98.18 | | ^3B2u | 2 | 0.8670521 | 23.59369 | 190295.947 | 6.42 | | ^3B2u | 3 | 0.9349850 | 25.44224 | 205205.480 | 3.36 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8557517 | 23.28619 | 187815.787 | 0.28 | | ^1B1g | 2 | 1.0503160 | 28.58055 | 230517.708 | 72.80 | | ^1B1g | 3 | 1.0595178 | 28.83095 | 232537.285 | 84.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8244245 | 22.43373 | 180940.254 | 0.00 | | ^3B1g | 2 | 0.9490210 | 25.82418 | 208286.036 | 2.69 | | ^3B1g | 3 | 0.9956696 | 27.09355 | 218524.207 | 8.73 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5163093 | 14.04949 | 113316.799 | 96.49 | | ^1B1u | 2 | 0.7152142 | 19.46197 | 156971.375 | 96.43 | | ^1B1u | 3 | 0.8578008 | 23.34195 | 188265.503 | 93.25 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4181870 | 11.37945 | 91781.445 | 99.48 | | ^3B1u | 2 | 0.4647777 | 12.64725 | 102006.922 | 99.46 | | ^3B1u | 3 | 0.8019219 | 21.82140 | 176001.512 | 97.55 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4410611 | 12.00188 | 96801.716 | 93.56 | | ^1B2g | 2 | 0.9587661 | 26.08935 | 210424.828 | 91.39 | | ^1B2g | 3 | 1.0142469 | 27.59906 | 222601.466 | 31.00 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3832712 | 10.42934 | 84118.310 | 98.71 | | ^3B2g | 2 | 0.9367428 | 25.49007 | 205591.282 | 95.06 | | ^3B2g | 3 | 0.9554791 | 25.99991 | 209703.427 | 38.28 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4410611 | 12.00188 | 96801.716 | 93.56 | | ^1B3g | 2 | 0.9587661 | 26.08935 | 210424.828 | 91.39 | | ^1B3g | 3 | 1.0142469 | 27.59906 | 222601.466 | 31.00 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3832712 | 10.42934 | 84118.310 | 98.71 | | ^3B3g | 2 | 0.9367428 | 25.49007 | 205591.282 | 95.06 | | ^3B3g | 3 | 0.9554791 | 25.99991 | 209703.427 | 38.28 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5051251 | 13.74515 | 110862.145 | 98.00 | | ^1Au | 2 | 0.5163093 | 14.04949 | 113316.798 | 96.49 | | ^1Au | 3 | 1.0482466 | 28.52424 | 230063.542 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4647706 | 12.64705 | 102005.358 | 99.46 | | ^3Au | 2 | 0.4950934 | 13.47218 | 108660.437 | 98.96 | | ^3Au | 3 | 0.8872203 | 24.14249 | 194722.341 | 1.24 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3231899811 2 ^1Ag -108.2971532296 3 ^1Ag -108.2445949325 1 ^3Ag -108.3146831963 2 ^3Ag -108.2197349169 3 ^3Ag -108.1693811667 1 ^1B3u -108.6174043098 2 ^1B3u -108.2392900063 3 ^1B3u -108.1904398532 1 ^3B3u -108.7131928213 2 ^3B3u -108.3118905082 3 ^3B3u -108.2439576785 1 ^1B2u -108.6174043098 2 ^1B2u -108.2392900063 3 ^1B2u -108.1904398532 1 ^3B2u -108.7131928213 2 ^3B2u -108.3118905082 3 ^3B2u -108.2439576785 1 ^1B1g -108.3231909506 2 ^1B1g -108.1286266798 3 ^1B1g -108.1194248099 1 ^3B1g -108.3545181823 2 ^3B1g -108.2299216339 3 ^3B1g -108.1832730932 1 ^1B1u -108.6626333204 2 ^1B1u -108.4637284352 3 ^1B1u -108.3211418920 1 ^3B1u -108.7607556110 2 ^3B1u -108.7141649081 3 ^3B1u -108.3770207475 1 ^1B2g -108.7378815726 2 ^1B2g -108.2201765786 3 ^1B2g -108.1646957340 1 ^3B2g -108.7956714252 2 ^3B2g -108.2421998351 3 ^3B2g -108.2234635240 1 ^1B3g -108.7378815726 2 ^1B3g -108.2201765786 3 ^1B3g -108.1646957340 1 ^3B3g -108.7956714252 2 ^3B3g -108.2421998351 3 ^3B3g -108.2234635240 1 ^1Au -108.6738175434 2 ^1Au -108.6626333221 3 ^1Au -108.1306960129 1 ^3Au -108.7141720350 2 ^3Au -108.6838492665 3 ^3Au -108.2917223723 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1857.030 410.332 Date and time (Linux) : Wed Oct 9 08:32:45 2019 Host name : nazare089.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 30 minutes 57 seconds Total wall time used in DALTON: 6 minutes 50 seconds Date and time (Linux) : Wed Oct 9 08:32:45 2019 Host name : nazare089.cluster