************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 09:06:12 2019 Host name : nazare020.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 0.85000000 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 0.8500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000 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: 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 5.666221 0.000000 1.000000 0.000000 IC 5.666221 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 89191.55 MHz ( 2.975110 cm-1) @ Nuclear repulsion energy : 28.823529411765 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: 0.05 seconds Total wall time used in HERMIT: 0.04 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.760481 -1.421138 -0.420211 Huckel EHT eigenvalues for symmetry : 2 -0.690547 Huckel EHT eigenvalues for symmetry : 3 -0.690547 Huckel EHT eigenvalues for symmetry : 5 -15.721228 -0.794022 -0.160519 Huckel EHT eigenvalues for symmetry : 6 -0.326853 Huckel EHT eigenvalues for symmetry : 7 -0.326853 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:06:12 2019 Host name : nazare020.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -Implicit frozen core calculation -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 -108.266981106 3.44D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.997488 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.763657981 6.13D-01 -4.97D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.976003 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.781207939 1.16D-01 -1.75D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983751 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.782229071 1.91D-02 -1.02D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983452 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.782259307 1.64D-03 -3.02D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983553 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.782259564 1.87D-04 -2.57D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983552 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.782259568 2.42D-05 -3.37D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983553 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.782259568 1.21D-06 -6.32D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983553 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.782259568 1.86D-07 -1.42D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.782259567569 1.86D-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 -15.63324403 -1.61519268 -0.63961482 0.75123165 0.88769895 1.70431760 2.89411873 3.85118914 2 B3u -0.71120382 0.80114305 2.13131788 3 B2u -0.71120382 0.80114305 2.13131788 4 B1g 1.70431760 5 B1u -15.61874290 -0.70461252 0.62644881 1.38116847 1.92343600 2.45363709 4.17805120 4.53713310 6 B2g 0.29268852 1.11383980 3.24049421 7 B3g 0.29268852 1.11383980 3.24049421 8 Au 2.45363709 E(LUMO) : 0.29268852 au (symmetry 6) - E(HOMO) : -0.63961482 au (symmetry 1) ------------------------------------------ gap : 0.93230334 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.023 0.005 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.782259567569 @ Nuclear repulsion: 28.823529411765 @ Electronic energy: -137.605788979333 @ Final gradient norm: 0.000000186034 Date and time (Linux) : Wed Oct 9 09:06:12 2019 Host name : nazare020.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7062 -0.0420 0.0024 -0.1977 -0.3356 -0.0000 -0.4300 2 N :s 0.0048 0.6380 0.2044 -0.7348 -1.4535 -0.0000 -0.8985 3 N :s -0.0002 -0.2214 0.2472 0.5538 1.9690 0.0000 1.1466 4 N :pz -0.0040 -0.3900 0.6684 0.5059 -0.5295 0.0000 0.3055 5 N :pz 0.0022 0.1567 -0.1165 -1.3538 0.4791 -0.0000 -0.8904 6 N :dxx -0.0014 -0.0087 0.0060 -0.0256 -0.1074 -0.3092 -0.4310 7 N :dyy -0.0014 -0.0087 0.0060 -0.0256 -0.1074 0.3092 -0.4310 8 N :dzz -0.0001 0.0233 -0.0209 -0.0421 -0.1627 -0.0000 0.3736 Orbital 8 1 N :s 0.5801 2 N :s 3.2175 3 N :s -1.1412 4 N :pz -0.0799 5 N :pz 0.2201 6 N :dxx -0.4013 7 N :dyy -0.4013 8 N :dzz -0.8341 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6585 -0.8435 0.5508 2 N :px -0.0992 1.0045 -0.3648 3 N :dxz -0.0518 0.0960 0.6200 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6585 -0.8435 0.5508 2 N :py -0.0992 1.0045 -0.3648 3 N :dyz -0.0518 0.0960 0.6200 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6185 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7095 -0.0055 0.0144 -0.5087 -0.4457 -0.0000 0.7387 2 N :s 0.0089 0.5891 -0.3197 -1.7291 -2.0446 -0.0000 3.2855 3 N :s -0.0037 0.0676 -6.9281 8.5831 9.7380 0.0000 2.5074 4 N :pz -0.0054 0.3655 -0.0787 -0.7981 0.3811 -0.0000 -2.2248 5 N :pz 0.0025 -0.0225 3.6231 -2.1743 -3.5336 -0.0000 -0.6663 6 N :dxx -0.0010 0.0038 0.0165 -0.0459 -0.2145 -0.4247 -0.4963 7 N :dyy -0.0010 0.0038 0.0165 -0.0459 -0.2145 0.4247 -0.4963 8 N :dzz 0.0003 -0.0061 -0.0438 -0.1949 0.2351 0.0000 0.4312 Orbital 8 1 N :s -0.6337 2 N :s -0.7588 3 N :s 6.1744 4 N :pz 1.4672 5 N :pz -2.3141 6 N :dxx -0.5540 7 N :dyy -0.5540 8 N :dzz -0.8578 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.5774 -1.0844 -0.9822 2 N :px 0.6496 1.8056 -0.1489 3 N :dxz 0.0078 -0.1748 1.3500 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.5774 -1.0844 -0.9822 2 N :py 0.6496 1.8056 -0.1489 3 N :dyz 0.0078 -0.1748 1.3500 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.8495 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:06:12 2019 Host name : nazare020.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 * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.6332 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6187 In total frozen-core per symmetry-class: 1 0 0 0 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster MP2 energy : -109.0420680191505483 Iter. 1: Coupled cluster CC2 energy : -109.0420431110772341 Iter. 2: Coupled cluster CC2 energy : -109.0437146081838904 Iter. 3: Coupled cluster CC2 energy : -109.0438499223041617 Iter. 4: Coupled cluster CC2 energy : -109.0438403096696476 Iter. 5: Coupled cluster CC2 energy : -109.0438403432125654 Iter. 6: Coupled cluster CC2 energy : -109.0438404082192534 Iter. 7: Coupled cluster CC2 energy : -109.0438404040047544 CC2 energy converged to within 0.10D-07 is -109.043840404005 Final 2-norm of the CC vector function: 1.68453825D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7822595676 Total MP2 energy: -109.0420680192 Total CC2 energy: -109.0438404040 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9450670385 25.7165822891 2 0.9854715850 26.8160459265 3 1.0922627593 29.7219816007 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.098773365493784 @@ 1 2 -108.058368819039501 @@ 1 3 -107.951577644734897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.7166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5215 % Double Excitation Contribution : 3.4785 % ||T1||/||T2|| : 5.2676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.315683 | | 5 5 | 1 1 | 15 | | 0.889967 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.039887 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.075120 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.075122 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.043184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.196491 Printed all double excitations greater than 0.037301 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8160 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4977 % Double Excitation Contribution : 4.5023 % ||T1||/||T2|| : 4.6055 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.900144 | | 5 5 | 1 1 | 15 | | 0.342148 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046501 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.066157 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.066159 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.088085 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.088085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195446 Printed all double excitations greater than 0.042437 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0626 % Double Excitation Contribution : 1.9374 % ||T1||/||T2|| : 7.1144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 11 | | 0.700153 | | 3 3 | 1 1 | 13 | | -0.700243 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | -0.050561 | | 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.050568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027838 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 15 Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8583197106 23.3560674203 2 0.9597685668 26.1166312227 3 1.0125496600 27.5528778290 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.185520693399226 @@ 1 2 -108.084071837247123 @@ 1 3 -108.031290744037676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.3561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4473 % Double Excitation Contribution (+/-): 0.1526 % / 0.4001 % ||T1||/||T2|| : 13.4134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.479958 | | 1 1 | 2 2 | 7 | | 0.279511 | | 5 5 | 1 1 | 15 | | 0.816624 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.022706 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.022707 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014869 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7278 % Double Excitation Contribution (+/-): 0.4127 % / 0.8595 % ||T1||/||T2|| : 8.8093 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.832285 | | 1 1 | 2 2 | 7 | | 0.342274 | | 5 5 | 1 1 | 15 | | 0.325880 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.030557 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.030557 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.025419 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.025418 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.038939 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.038939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.198724 Printed all double excitations greater than 0.022558 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5529 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3711 % Double Excitation Contribution (+/-): 0.6048 % / 1.0241 % ||T1||/||T2|| : 7.7713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.251703 | | 1 1 | 2 2 | 7 | | -0.636124 | | 2 2 | 1 1 | 11 | | -0.404667 | | 3 3 | 1 1 | 13 | | -0.404664 | | 5 5 | 1 1 | 15 | | 0.424763 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.032313 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.036796 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.032313 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.036797 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.033722 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.033722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025525 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 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 0.5972303500 16.2514645147 2 0.9831423763 26.7526649358 3 1.0971720972 29.8555714808 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.446610054041741 @@ 2 2 -108.060698027660692 @@ 2 3 -107.946668306824009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6266 % Double Excitation Contribution : 4.3734 % ||T1||/||T2|| : 4.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.968752 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.116694 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.091591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5478 % Double Excitation Contribution : 3.4522 % ||T1||/||T2|| : 5.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.978104 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.043758 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.045656 | | 6 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.038028 | | 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.038251 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.075011 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075951 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9651 % Double Excitation Contribution : 2.0349 % ||T1||/||T2|| : 6.9386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.980109 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.040683 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.036409 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.036797 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.055030 | | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.036150 | | 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | 0.034316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028530 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 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 0.4891678203 13.3109335008 2 0.9565049848 26.0278246398 3 1.0628061417 28.9204262633 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.554672583726102 @@ 2 2 -108.087335419218803 @@ 2 3 -107.981034262274960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.2424 % / 0.6943 % ||T1||/||T2|| : 10.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.983527 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.029611 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.029692 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.041446 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020773 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9887 % Double Excitation Contribution (+/-): 0.3022 % / 0.7091 % ||T1||/||T2|| : 9.8937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.979181 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.028647 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.025021 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.035885 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.036129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4848 % Double Excitation Contribution (+/-): 0.1198 % / 0.3954 % ||T1||/||T2|| : 13.8959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.971041 | | 1 2 | 2 1 | 6 | | 0.206722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.019789 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | 0.017317 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.017420 | | 6 5 1 1 | 1 5 2 2 | 4 11 | (-) 505 | -0.014389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014356 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5972303500 16.2514645147 2 0.9831423763 26.7526649358 3 1.0971720972 29.8555714808 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.446610054041727 @@ 3 2 -108.060698027660692 @@ 3 3 -107.946668306824009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.2515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6266 % Double Excitation Contribution : 4.3734 % ||T1||/||T2|| : 4.6761 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.968752 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.091591 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.116694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.195578 Printed all double excitations greater than 0.041825 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7527 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5478 % Double Excitation Contribution : 3.4522 % ||T1||/||T2|| : 5.2884 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.978104 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.043758 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.045656 | | 7 1 1 5 | 1 4 2 1 | 4 22 | 670 | -0.038028 | | 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | -0.038251 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.075951 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.075011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196518 Printed all double excitations greater than 0.037160 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9651 % Double Excitation Contribution : 2.0349 % ||T1||/||T2|| : 6.9386 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.980109 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.036797 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.040683 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.055030 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.036409 | | 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | 0.034316 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.036150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028530 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4891678203 13.3109335008 2 0.9565049848 26.0278246398 3 1.0628061417 28.9204262633 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.554672583726102 @@ 3 2 -108.087335419218803 @@ 3 3 -107.981034262274960 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.3109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0633 % Double Excitation Contribution (+/-): 0.2424 % / 0.6943 % ||T1||/||T2|| : 10.2838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.983527 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.041446 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.029611 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020773 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.029692 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.199061 Printed all double excitations greater than 0.019357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9887 % Double Excitation Contribution (+/-): 0.3022 % / 0.7091 % ||T1||/||T2|| : 9.8937 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.979181 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.028647 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.025021 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.036129 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.035885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.198986 Printed all double excitations greater than 0.020112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.9204 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4848 % Double Excitation Contribution (+/-): 0.1198 % / 0.3954 % ||T1||/||T2|| : 13.8959 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.971041 | | 1 3 | 2 1 | 7 | | 0.206722 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.019789 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.017420 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | 0.017317 | | 5 5 3 1 | 2 6 1 2 | 9 12 | (-) 525 | -0.014389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9934 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.014356 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no.365 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0922626243 29.7219779289 2 1.0952566777 29.8034502664 3 1.7833386551 48.5271133213 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.951577779673087 @@ 4 2 -107.948583726267259 @@ 4 3 -107.260501748871761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.7220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8477 % Double Excitation Contribution : 2.1523 % ||T1||/||T2|| : 6.7426 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.699431 | | 3 2 | 1 1 | 3 | | 0.699431 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | -0.031610 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.038313 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.031610 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.038313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.197836 Printed all double excitations greater than 0.029341 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0134 % Double Excitation Contribution : 1.9866 % ||T1||/||T2|| : 7.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.700037 | | 3 2 | 1 1 | 3 | | -0.700037 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.031641 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.034132 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.031641 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.034132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9922 Printed all single excitations greater than 0.198003 Printed all double excitations greater than 0.028189 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.5271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 71.7985 % Double Excitation Contribution : 28.2015 % ||T1||/||T2|| : 1.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | 0.846173 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | -0.507865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.169468 Printed all double excitations greater than 0.106210 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 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 1.0679765507 29.0611202477 2 1.0960511012 29.8250676282 3 1.7898344366 48.7038725272 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -107.975863853327937 @@ 4 2 -107.947789302814613 @@ 4 3 -107.254005967378873 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.0611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4539 % Double Excitation Contribution (+/-): 0.1107 % / 0.4353 % ||T1||/||T2|| : 13.4956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.705131 | | 3 2 | 1 1 | 3 | | 0.705131 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.016902 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.016902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.014779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.8251 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3788 % Double Excitation Contribution (+/-): 0.1141 % / 0.5070 % ||T1||/||T2|| : 12.6487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.704898 | | 3 2 | 1 1 | 3 | | -0.704898 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.019314 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.019314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9973 Printed all single excitations greater than 0.199378 Printed all double excitations greater than 0.015763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.7039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9854 % Double Excitation Contribution (+/-): 0.2783 % / 0.7363 % ||T1||/||T2|| : 9.8771 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.990827 | +-----------------------------------------------------------------------------+ | 7 1 5 2 | 1 1 1 1 | 11 5 | (+) 63 | 0.025589 | | 1 6 3 5 | 5 1 1 1 | 10 11 | (+) 140 | 0.025589 | | 7 5 2 1 | 1 5 1 1 | 3 5 | (-) 573 | -0.020640 | | 4 5 5 1 | 1 4 1 1 | 9 4 | (-) 570 | -0.020640 | | 8 1 1 5 | 1 5 2 1 | 2 23 | (-) 734 | 0.035016 | | 6 1 3 5 | 3 4 1 1 | 8 22 | (-) 731 | 0.035016 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.198983 Printed all double excitations greater than 0.020146 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5830962311 15.8668555747 2 0.7744585147 21.0740881971 3 0.8699599686 23.6728149530 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.460744172946704 @@ 5 2 -108.269381889345965 @@ 5 3 -108.173880435399965 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2431 % Double Excitation Contribution : 1.7569 % ||T1||/||T2|| : 7.4779 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 | 13 | | 0.694805 | | 7 3 | 1 1 | 16 | | -0.694805 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.028422 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | -0.028203 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | 0.028203 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.028422 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.036495 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.036495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198235 Printed all double excitations greater than 0.026510 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8346 % Double Excitation Contribution : 2.1654 % ||T1||/||T2|| : 6.7217 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 | 13 | | 0.671058 | | 7 3 | 1 1 | 16 | | 0.671058 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.039343 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.039343 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.197823 Printed all double excitations greater than 0.029431 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1514 % Double Excitation Contribution : 3.8486 % ||T1||/||T2|| : 4.9984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.959722 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.044625 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.047804 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.050171 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.080562 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.080562 | | 5 5 1 5 | 4 4 1 1 | 4 18 | 395 | -0.039754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.196114 Printed all double excitations greater than 0.039236 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4849167877 13.1952570199 2 0.5285713659 14.3831585194 3 0.8136860535 22.1415238292 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.558923616305904 @@ 5 2 -108.515269038122881 @@ 5 3 -108.230154350465284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6188 % Double Excitation Contribution (+/-): 0.1184 % / 0.2627 % ||T1||/||T2|| : 16.1667 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 | 13 | | 0.691314 | | 7 3 | 1 1 | 16 | | 0.691314 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.002707 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.002707 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003300 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.003960 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003300 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.002706 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.002706 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.003960 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004319 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.003742 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.002971 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003138 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003856 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003455 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003798 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.004391 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006557 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003722 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006090 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | 0.002555 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011567 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.003340 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009676 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003591 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | 0.002491 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.003402 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.005947 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003677 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004319 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003856 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003722 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006090 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009676 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009038 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.003742 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011567 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.003340 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.002971 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003138 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003455 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003798 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004391 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006557 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009434 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.002491 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004082 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.003402 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002555 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003591 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002708 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004459 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003986 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004459 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005947 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003677 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.003986 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004286 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003941 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002968 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004057 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002743 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005582 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005582 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009065 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.002693 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009065 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004832 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.002783 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003272 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003009 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004609 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003284 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003461 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002685 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003450 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003036 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004787 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008079 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003569 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004966 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.005754 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003075 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008079 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002685 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003296 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007694 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003831 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004286 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003941 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002968 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004057 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009065 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002743 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005582 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009065 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002693 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004832 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002783 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003272 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003009 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005582 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004609 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008079 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002685 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004966 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.005754 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003075 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003450 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003569 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003036 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004787 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008079 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003284 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002685 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007694 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003296 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003831 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003856 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003856 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004082 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009038 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002708 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009434 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.002469 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5993 % Double Excitation Contribution (+/-): 0.1019 % / 0.2989 % ||T1||/||T2|| : 15.7655 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 | 13 | | -0.695068 | | 7 3 | 1 1 | 16 | | 0.695068 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.002578 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.002578 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003176 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004091 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003176 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004091 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004388 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.010774 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.004473 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.003465 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004118 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003625 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003885 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004675 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006461 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004165 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.006340 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.002877 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011810 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.003323 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.003218 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003671 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011072 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004658 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005505 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.004072 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004388 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004118 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004165 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006340 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.008953 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.003218 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.004872 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.010774 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011810 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.003323 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003126 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.004473 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003465 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003625 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003885 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004675 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006461 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003051 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011072 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003748 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004658 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002877 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003671 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003126 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004398 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.003744 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004398 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005505 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004072 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.003744 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004368 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004016 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003069 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004108 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.002886 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.005465 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009129 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002770 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005196 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005017 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002906 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003407 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003063 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004678 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003256 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003474 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003032 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003769 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.004191 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003209 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.005062 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003621 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.007779 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.003790 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003375 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004875 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.006664 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003567 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002638 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002733 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.003305 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003767 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003768 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004368 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004016 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003069 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004108 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005196 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002886 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005465 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009129 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002770 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005017 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002906 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003407 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003063 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.003790 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004678 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002785 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003032 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003474 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.004191 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.007779 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.002733 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003767 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004875 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.006664 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003567 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002638 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003769 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003375 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003209 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.005062 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003256 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003621 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003305 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003768 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004398 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004909 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.002875 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.002846 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003684 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004475 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004398 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004909 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.002875 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.002846 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008953 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003748 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.004872 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003684 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004475 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003051 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.002532 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.1415 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1085 % Double Excitation Contribution (+/-): 0.2734 % / 0.6182 % ||T1||/||T2|| : 10.5436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.232619 | | 5 1 | 1 2 | 7 | | 0.945575 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.032833 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.032833 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.020481 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.020481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.199106 Printed all double excitations greater than 0.018884 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4824369945 13.1277784143 2 1.0087600369 27.4497569410 3 1.0467704075 28.4840717387 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.561403409508586 @@ 6 2 -108.035080367059280 @@ 6 3 -107.997069996481940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5046 % Double Excitation Contribution : 3.4954 % ||T1||/||T2|| : 5.2544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.972239 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.044703 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.100688 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.078554 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196474 Printed all double excitations greater than 0.037392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0420 % Double Excitation Contribution : 2.9580 % ||T1||/||T2|| : 5.7277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.982165 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.038351 | | 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | 0.038128 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.051589 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.051276 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.047334 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.063019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2274 % Double Excitation Contribution : 3.7726 % ||T1||/||T2|| : 5.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.975087 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.043685 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.081638 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.081192 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044243 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.049682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038846 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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. 14 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4215603442 11.4712404929 2 0.9860067777 26.8306092611 3 1.0323190227 28.0908295542 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.622280059834310 @@ 6 2 -108.057833626323827 @@ 6 3 -108.011521381294742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1577 % Double Excitation Contribution (+/-): 0.2413 % / 0.6010 % ||T1||/||T2|| : 10.8502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.983774 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.026587 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.037783 | | 5 6 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018806 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.026508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1625 % Double Excitation Contribution (+/-): 0.2328 % / 0.6048 % ||T1||/||T2|| : 10.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.276165 | | 5 2 | 1 1 | 7 | | 0.943758 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.024250 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.024632 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.022198 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.020589 | | 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.021742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9230 % Double Excitation Contribution (+/-): 0.2953 % / 0.7817 % ||T1||/||T2|| : 9.5840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.935471 | | 5 2 | 1 1 | 7 | | -0.293274 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.025920 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.036906 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.028005 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.035834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020755 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4824369945 13.1277784143 2 1.0087600369 27.4497569410 3 1.0467704075 28.4840717387 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.561403409508571 @@ 7 2 -108.035080367059280 @@ 7 3 -107.997069996481940 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5046 % Double Excitation Contribution : 3.4954 % ||T1||/||T2|| : 5.2544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.972239 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.044703 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.078554 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.100688 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.038799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196474 Printed all double excitations greater than 0.037392 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.4498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0420 % Double Excitation Contribution : 2.9580 % ||T1||/||T2|| : 5.7277 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.982165 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | 0.038128 | | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.038351 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.051589 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.047334 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.051276 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.063019 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.197020 Printed all double excitations greater than 0.034398 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2274 % Double Excitation Contribution : 3.7726 % ||T1||/||T2|| : 5.0505 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.975087 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.081192 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.081638 | | 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.043685 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.044243 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.049682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196191 Printed all double excitations greater than 0.038846 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no. 8 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4215603442 11.4712404929 2 0.9860067777 26.8306092611 3 1.0323190227 28.0908295542 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.622280059834310 @@ 7 2 -108.057833626323813 @@ 7 3 -108.011521381294742 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1577 % Double Excitation Contribution (+/-): 0.2413 % / 0.6010 % ||T1||/||T2|| : 10.8502 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.983774 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.026508 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.037783 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.026587 | | 5 7 1 5 | 5 2 1 1 | 5 12 | (-) 258 | -0.018806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199156 Printed all double excitations greater than 0.018355 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8306 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1625 % Double Excitation Contribution (+/-): 0.2328 % / 0.6048 % ||T1||/||T2|| : 10.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.276165 | | 5 3 | 1 1 | 8 | | 0.943758 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.024250 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.021742 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.022198 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.024632 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.020589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199161 Printed all double excitations greater than 0.018304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9230 % Double Excitation Contribution (+/-): 0.2953 % / 0.7817 % ||T1||/||T2|| : 9.5840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.935471 | | 5 3 | 1 1 | 8 | | -0.293274 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.028005 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.035834 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.025920 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.036906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.198920 Printed all double excitations greater than 0.020755 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5678606249 15.4522736409 2 0.5830961199 15.8668525492 3 1.3637840557 37.1104519185 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.475979779138697 @@ 8 2 -108.460744284133597 @@ 8 3 -107.680056348323973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.4523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5966 % Double Excitation Contribution : 1.4034 % ||T1||/||T2|| : 8.3818 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 | 6 | | 0.694381 | | 7 2 | 1 1 | 3 | | -0.694379 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005042 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005043 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.004864 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.004863 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006250 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.008180 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006249 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.008180 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009879 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005759 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.008600 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013696 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.004792 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.018252 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009017 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.010136 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008247 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.009040 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009349 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009349 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.010135 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008246 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009879 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005757 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.004791 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.018256 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.008600 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013693 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009018 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.009041 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.007448 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008803 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.007447 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008802 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008892 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008208 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006363 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008486 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.018988 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.004835 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011788 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.018988 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010481 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.006038 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006301 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011789 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.006153 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.008236 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005430 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007520 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.007520 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.006154 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.008236 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.016547 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.016547 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005430 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007784 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008892 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008207 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006363 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008486 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.004835 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011789 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011788 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.018988 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.018988 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010482 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.006038 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006301 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.006154 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.008237 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005430 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.008237 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.007520 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007520 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.006154 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.016546 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005430 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.016546 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007784 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.013202 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009388 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.016288 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005758 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.004896 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007061 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009018 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.008007 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.013140 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.011324 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008198 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009879 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017204 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011247 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.013396 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.015193 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006688 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009879 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.013201 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005758 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.004895 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009018 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.013396 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006687 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017205 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011246 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009386 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007060 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.008009 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.013140 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008197 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.016290 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.015195 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.011325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.198592 Printed all double excitations greater than 0.004739 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2431 % Double Excitation Contribution : 1.7569 % ||T1||/||T2|| : 7.4778 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 | 6 | | 0.694805 | | 7 2 | 1 1 | 3 | | 0.694804 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036504 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.198235 Printed all double excitations greater than 0.026510 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 37.1105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7350 % Double Excitation Contribution : 4.2650 % ||T1||/||T2|| : 4.7378 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 | 7 | | 0.685961 | | 7 2 | 2 1 | 4 | | 0.686831 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.047700 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.057555 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.057612 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.047646 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.045572 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.052929 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.052877 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.045517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.195688 Printed all double excitations greater than 0.041304 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5285729681 14.3832021185 2 0.5655192104 15.3885605125 3 1.3429950337 36.5447538541 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.515267435885278 @@ 8 2 -108.478321193598831 @@ 8 3 -107.700845370303654 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5994 % Double Excitation Contribution (+/-): 0.1019 % / 0.2988 % ||T1||/||T2|| : 15.7669 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 | 6 | | 0.695060 | | 7 2 | 1 1 | 3 | | 0.695077 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.002578 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.002578 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003175 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004091 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003175 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004091 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004121 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004038 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006346 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.004552 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007749 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003354 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003815 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.004840 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004515 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003748 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004515 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003353 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003815 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004121 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.008951 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.004554 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004872 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007749 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004037 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006346 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003049 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.004842 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.003745 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004398 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.003743 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004398 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004368 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004017 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003067 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004108 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009129 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002885 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005196 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.002770 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005010 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.002905 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003407 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003062 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005463 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004679 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003256 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003475 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002734 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003769 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.003790 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003033 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003768 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004191 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003208 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.005062 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003685 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003375 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004872 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.006662 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003567 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.002639 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007778 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003306 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003768 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003619 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004368 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004017 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003068 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004108 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002885 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005463 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005196 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.002770 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009129 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005016 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.002905 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003407 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003062 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004679 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | 0.002787 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003033 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003474 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004191 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003620 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.003789 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004876 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.006666 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003566 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.002638 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003768 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003375 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003208 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.005062 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007778 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003257 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002734 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003768 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003685 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003306 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003768 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004163 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.006337 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004469 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.007995 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004386 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002874 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002845 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003464 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004476 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003624 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003883 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.004673 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.006459 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.005503 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004072 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004397 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004910 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008698 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004155 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.006326 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005950 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003295 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004387 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004397 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004910 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004166 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.006340 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002873 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002845 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004476 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.008950 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.006326 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004872 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003295 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008698 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004156 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004475 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003464 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003624 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003883 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.004674 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.006459 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004072 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003050 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.007996 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003748 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005951 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.005503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199599 Printed all double excitations greater than 0.002532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3886 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4527 % Double Excitation Contribution (+/-): 0.1271 % / 0.4202 % ||T1||/||T2|| : 13.4802 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 | 6 | | 0.697297 | | 7 2 | 1 1 | 3 | | -0.697262 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017954 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017953 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.014796 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.5448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9179 % Double Excitation Contribution (+/-): 0.1859 % / 0.8962 % ||T1||/||T2|| : 9.5610 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 | 7 | | 0.693326 | | 7 2 | 2 1 | 4 | | 0.693311 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.024055 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.024054 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.021944 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.021948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020805 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.0438404040047544 Iter. 1: Coupled cluster CCSD energy : -109.0488159050135124 Iter. 2: Coupled cluster CCSD energy : -109.0541039362201587 Iter. 3: Coupled cluster CCSD energy : -109.0541293296450505 Iter. 4: Coupled cluster CCSD energy : -109.0542554123742747 Iter. 5: Coupled cluster CCSD energy : -109.0542688324159570 Iter. 6: Coupled cluster CCSD energy : -109.0542694356769715 Iter. 7: Coupled cluster CCSD energy : -109.0542698853826806 Iter. 8: Coupled cluster CCSD energy : -109.0542698780662789 CCSD energy converged to within 0.10D-07 is -109.054269878066 Final 2-norm of the CC vector function: 1.55203199D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7822595676 Total RSTAR energy: -109.0438404040 Total CCSD energy: -109.0542698781 +--------------------------------------------+ ! 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: 1001 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 0.9359357339 25.4681068498 2 0.9830628944 26.7505021207 3 1.0245913373 27.8805485367 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.118334144210039 @@ 1 2 -108.071206983715314 @@ 1 3 -108.029678540795501 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9496 % Double Excitation Contribution : 7.0504 % ||T1||/||T2|| : 3.6309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.360769 | | 2 2 | 1 1 | 11 | | -0.198852 | | 3 3 | 1 1 | 13 | | -0.198852 | | 5 5 | 1 1 | 15 | | 0.847832 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.053501 | | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.059721 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.059719 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.080208 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.080208 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.054693 | | 5 6 2 1 | 1 1 1 2 | 7 4 | 721 | 0.054003 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.054690 | | 5 7 3 1 | 1 1 1 2 | 8 4 | 848 | 0.054003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.192821 Printed all double excitations greater than 0.053105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.7505 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5084 % Double Excitation Contribution : 8.4916 % ||T1||/||T2|| : 3.2827 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.876683 | | 5 5 | 1 1 | 15 | | 0.345853 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.062023 | | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.067238 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.067232 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.066038 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.066038 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.094978 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.094978 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.086802 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.086792 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191320 Printed all double excitations greater than 0.058281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 23.3202 % Double Excitation Contribution : 76.6798 % ||T1||/||T2|| : 0.5515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.249782 | | 1 1 | 2 2 | 7 | | 0.241261 | | 5 5 | 1 1 | 15 | | 0.312544 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.300284 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.300179 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.502109 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.501939 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.096582 Printed all double excitations greater than 0.175134 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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 0.8543669912 23.2485084551 2 0.9577635852 26.0620728984 3 1.0141067056 27.5952471967 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.199902886822130 @@ 1 2 -108.096506292893423 @@ 1 3 -108.040163172441297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0991 % Double Excitation Contribution (+/-): 0.1298 % / 0.7711 % ||T1||/||T2|| : 10.4883 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.490673 | | 1 1 | 2 2 | 7 | | 0.286374 | | 5 5 | 1 1 | 15 | | 0.806317 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.026120 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.026120 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.027065 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.027065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018983 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0621 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5670 % Double Excitation Contribution (+/-): 0.3092 % / 1.1238 % ||T1||/||T2|| : 8.2936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.802558 | | 1 1 | 2 2 | 7 | | 0.411994 | | 5 5 | 1 1 | 15 | | 0.298112 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024649 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024649 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.024157 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.024157 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.041623 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.041623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.198562 Printed all double excitations greater than 0.023942 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3900 % Double Excitation Contribution (+/-): 0.4419 % / 1.1680 % ||T1||/||T2|| : 7.8175 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.302786 | | 1 1 | 2 2 | 7 | | -0.473792 | | 2 2 | 1 1 | 11 | | -0.493510 | | 3 3 | 1 1 | 13 | | -0.493510 | | 5 5 | 1 1 | 15 | | 0.416769 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.026226 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.033865 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.026226 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.033865 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.029785 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.029785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198384 Printed all double excitations greater than 0.025377 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.5856886457 15.9373987645 2 0.9758379819 26.5539022518 3 1.0872190110 29.5847342279 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.468581232406095 @@ 2 2 -108.078431896177946 @@ 2 3 -107.967050867094585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8471 % Double Excitation Contribution : 8.1529 % ||T1||/||T2|| : 3.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.949007 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.185397 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.113310 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.071710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191674 Printed all double excitations greater than 0.057106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1007 % Double Excitation Contribution : 5.8993 % ||T1||/||T2|| : 3.9939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.965459 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.058881 | | 6 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.049068 | | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.057427 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.061376 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.062716 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.078591 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.084832 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0285 % Double Excitation Contribution : 4.9715 % ||T1||/||T2|| : 4.3720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | 0.967737 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.047986 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.046291 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.061140 | | 6 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.048731 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.088587 | | 8 5 3 1 | 1 6 1 1 | 13 6 | 439 | 0.051172 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.079390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044594 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.4849560037 13.1963241420 2 0.9491095126 25.8265836035 3 1.0490876401 28.5471268439 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.569313874353398 @@ 2 2 -108.105160365510045 @@ 2 3 -108.005182237995385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6803 % Double Excitation Contribution (+/-): 0.2036 % / 1.1161 % ||T1||/||T2|| : 8.6472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.981229 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032874 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.030227 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.058042 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024186 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.026744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2881 % Double Excitation Contribution (+/-): 0.2550 % / 1.4569 % ||T1||/||T2|| : 7.5772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.976555 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (-) 211 | 0.026947 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.039802 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | 0.028906 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.040282 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040803 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.027414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7917 % Double Excitation Contribution (+/-): 17.2358 % / 74.9725 % ||T1||/||T2|| : 0.2907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.117871 | | 1 2 | 2 1 | 6 | | 0.121187 | | 2 1 | 1 2 | 3 | | 0.193746 | | 6 5 | 2 1 | 12 | | 0.069057 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.549583 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.396734 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.615483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.055827 Printed all double excitations greater than 0.192050 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.5856886457 15.9373987645 2 0.9758379819 26.5539022518 3 1.0872190110 29.5847342279 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.468581232406081 @@ 3 2 -108.078431896177946 @@ 3 3 -107.967050867094585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8471 % Double Excitation Contribution : 8.1529 % ||T1||/||T2|| : 3.3564 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.949007 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.113310 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.185397 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.071710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.191674 Printed all double excitations greater than 0.057106 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1007 % Double Excitation Contribution : 5.8993 % ||T1||/||T2|| : 3.9939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.965459 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.058881 | | 7 5 5 5 | 2 2 1 1 | 12 16 | 207 | -0.049068 | | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.057427 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.062716 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.061376 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.084832 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.078591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194011 Printed all double excitations greater than 0.048577 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0285 % Double Excitation Contribution : 4.9715 % ||T1||/||T2|| : 4.3720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | 0.967737 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.046291 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.061140 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.047986 | | 7 5 5 5 | 1 2 1 1 | 11 16 | 206 | 0.048731 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.088587 | | 5 5 3 1 | 6 6 1 1 | 13 6 | 439 | 0.051172 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.079390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.194965 Printed all double excitations greater than 0.044594 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 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 0.4849560037 13.1963241420 2 0.9491095126 25.8265836035 3 1.0490876401 28.5471268439 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.569313874353384 @@ 3 2 -108.105160365510045 @@ 3 3 -108.005182237995385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1963 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6803 % Double Excitation Contribution (+/-): 0.2036 % / 1.1161 % ||T1||/||T2|| : 8.6472 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.981229 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.058042 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032874 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.024186 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.030227 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.026744 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198676 Printed all double excitations greater than 0.022976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2881 % Double Excitation Contribution (+/-): 0.2550 % / 1.4569 % ||T1||/||T2|| : 7.5772 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.976555 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (-) 213 | 0.026947 | | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | 0.028906 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.039802 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.040803 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.040282 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.027414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.198281 Printed all double excitations greater than 0.026168 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7917 % Double Excitation Contribution (+/-): 17.2358 % / 74.9725 % ||T1||/||T2|| : 0.2907 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.117871 | | 1 3 | 2 1 | 7 | | 0.121187 | | 3 1 | 1 2 | 3 | | 0.193746 | | 7 5 | 2 1 | 12 | | 0.069057 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.549583 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.396734 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.615483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.055827 Printed all double excitations greater than 0.192050 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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 0.9939550786 27.0468935316 2 1.0749599947 29.2511494250 3 1.0789578496 29.3599365910 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.060314799451731 @@ 4 2 -107.979309883408803 @@ 4 3 -107.975312028496504 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 27.0469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4189 % Double Excitation Contribution : 99.5811 % ||T1||/||T2|| : 0.0649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.055381 | | 8 5 | 1 1 | 7 | | 0.032342 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.523155 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.821458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.012944 Printed all double excitations greater than 0.199581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.2511 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5655 % Double Excitation Contribution : 5.4345 % ||T1||/||T2|| : 4.1715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.687498 | | 3 2 | 1 1 | 3 | | 0.687498 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.058122 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.053349 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.053349 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.058122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.194490 Printed all double excitations greater than 0.046624 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3267 % Double Excitation Contribution : 4.6733 % ||T1||/||T2|| : 4.5164 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.690323 | | 3 2 | 1 1 | 3 | | -0.690323 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.047577 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.047577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043236 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 2 1.07765263D+00 1.66210585D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 1.07765263D+00-1.66210585D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 1.05392807 2 1.07765263 3 1.07765263 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00166211 3 -0.00166211 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9646820462 26.2503337983 2 1.0539159329 28.6785113739 3 1.0784015860 29.3447998884 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.089587831915296 @@ 4 2 -108.000353945212424 @@ 4 3 -107.975868292098951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 26.2503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0062 % Double Excitation Contribution (+/-): 0.5899 % / 99.4039 % ||T1||/||T2|| : 0.0078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.005540 | | 3 2 | 1 1 | 3 | | 0.005540 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.516339 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.823170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.001569 Printed all double excitations greater than 0.199994 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7139 % Double Excitation Contribution (+/-): 0.1328 % / 1.1532 % ||T1||/||T2|| : 8.7611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.702470 | | 3 2 | 1 1 | 3 | | 0.702470 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.027769 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.031763 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.031763 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.027769 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.198710 Printed all double excitations greater than 0.022681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.3448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4290 % Double Excitation Contribution (+/-): 0.1549 % / 1.4161 % ||T1||/||T2|| : 7.9155 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.701454 | | 3 2 | 1 1 | 3 | | -0.701454 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.031981 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.038000 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.038000 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.031981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.198423 Printed all double excitations greater than 0.025068 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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 0.5757957393 15.6681990881 2 0.7731080118 21.0373391438 3 0.8695752578 23.6623464398 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.478474138782815 @@ 5 2 -108.281161866306277 @@ 5 3 -108.184694620253651 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8967 % Double Excitation Contribution : 3.1033 % ||T1||/||T2|| : 5.5879 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 | 13 | | 0.689747 | | 7 3 | 1 1 | 16 | | -0.689747 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.067272 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037085 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.067272 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.037085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035232 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.0373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7631 % Double Excitation Contribution : 3.2369 % ||T1||/||T2|| : 5.4676 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 2 1 | 20 | | 0.199497 | | 6 2 | 1 1 | 13 | | 0.664540 | | 7 3 | 1 1 | 16 | | 0.664540 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.064097 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.037631 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.064097 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.037631 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.196737 Printed all double excitations greater than 0.035983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8412 % Double Excitation Contribution : 5.1588 % ||T1||/||T2|| : 4.2877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.945995 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.058165 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.065035 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.063245 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.082121 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.082121 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.045935 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.045935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.194773 Printed all double excitations greater than 0.045426 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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 0.4773523819 12.9894190663 2 0.5240554863 14.2602751861 3 0.8103610555 22.0510460298 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.576917496207699 @@ 5 2 -108.530214391729103 @@ 5 3 -108.243908822574369 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5095 % Double Excitation Contribution (+/-): 0.1226 % / 0.3679 % ||T1||/||T2|| : 14.2428 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 | 13 | | 0.690651 | | 7 3 | 1 1 | 16 | | 0.690651 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003060 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003060 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003610 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004120 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003610 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003609 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003609 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004120 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004114 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003439 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003856 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003937 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003344 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.003961 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005232 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008120 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003545 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006576 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (+) 249 | -0.002815 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011235 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008666 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003308 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002852 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.006901 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004713 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004114 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003937 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003545 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006576 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (+) 309 | -0.002815 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008666 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009713 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011235 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003439 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003856 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003344 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003961 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005232 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008120 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009413 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004113 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002852 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003308 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002935 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004930 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004724 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004930 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006901 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004713 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004724 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004594 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004501 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003445 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004683 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003056 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003096 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007638 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003014 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007638 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010875 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003119 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010875 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005812 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.003951 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003096 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003197 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004078 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003026 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004368 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | 0.002819 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004589 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003235 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003544 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003014 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003152 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003847 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.002846 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006590 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010192 | | 5 1 2 2 | 3 5 1 1 | 9 9 | (-) 589 | 0.002815 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003952 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003898 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.009965 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003654 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004637 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010192 | | 6 6 1 5 | 3 2 1 1 | 3 12 | (-) 628 | -0.002815 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003014 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003147 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007780 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005238 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004594 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004501 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003445 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004683 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010875 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003056 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003096 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003096 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007638 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003014 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010875 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003119 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005812 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003951 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003197 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004078 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007638 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004368 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003026 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002819 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004589 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003544 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010192 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003014 | | 8 1 2 3 | 1 5 1 1 | 7 10 | (-) 797 | -0.002815 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003898 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.009965 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003654 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004637 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003152 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003847 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003952 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.002846 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006590 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010192 | | 3 1 5 3 | 2 1 1 1 | 15 6 | (-) 745 | -0.002815 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003235 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003014 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007780 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003147 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005238 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003937 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003937 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004113 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009713 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002935 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.199509 Printed all double excitations greater than 0.002802 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2603 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4824 % Double Excitation Contribution (+/-): 0.0916 % / 0.4259 % ||T1||/||T2|| : 13.8637 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 | 13 | | -0.694410 | | 7 3 | 1 1 | 16 | | 0.694410 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003090 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003090 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003637 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004159 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003637 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003297 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003297 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004159 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004373 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012552 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005161 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004262 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004100 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003610 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003692 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005072 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008036 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.003681 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.007429 | | 1 2 5 2 | 1 1 1 1 | 19 11 | (-) 249 | -0.002937 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.011266 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003236 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012322 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005092 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006342 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005059 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004373 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004100 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003681 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007429 | | 5 3 1 3 | 4 2 2 1 | 10 14 | (-) 309 | 0.002937 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.006726 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003649 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012552 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011266 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003621 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005161 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004262 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003610 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003692 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005072 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008036 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003521 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012322 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003167 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005092 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003236 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003621 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004726 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004507 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004726 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006342 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005059 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004507 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004731 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004588 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003522 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004652 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003121 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003127 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007649 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003044 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011105 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003183 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005510 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.005806 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004173 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003508 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004201 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003062 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004432 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002890 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004500 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003036 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003453 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003510 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004040 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005087 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.002993 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.006746 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003614 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009969 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004671 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003635 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004239 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.010662 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003819 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004804 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003241 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.002998 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004060 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005149 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004731 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004588 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003522 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004652 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005510 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003121 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003127 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007649 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003044 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011105 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003183 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005806 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004173 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003508 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004201 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004432 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003062 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004671 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002890 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004500 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003510 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003453 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005087 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.009969 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003241 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004060 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004239 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010662 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003819 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004804 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004040 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003635 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.002993 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006746 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003036 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003614 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002998 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005149 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004566 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006573 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003248 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004632 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003376 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003681 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006637 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003374 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004566 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006573 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003248 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004632 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.006726 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003376 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003167 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003649 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003681 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006637 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003521 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002878 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.0510 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6954 % Double Excitation Contribution (+/-): 0.2110 % / 1.0936 % ||T1||/||T2|| : 8.6977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.243088 | | 5 1 | 1 2 | 7 | | 0.939571 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.034647 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.034647 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.028668 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.025541 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.028668 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.025541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.198691 Printed all double excitations greater than 0.022844 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.4789509446 13.0329181725 2 0.9971706497 27.1343936717 3 1.0403576663 28.3095721724 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.575318933419354 @@ 6 2 -108.057099228373787 @@ 6 3 -108.013912211805433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7974 % Double Excitation Contribution : 5.2026 % ||T1||/||T2|| : 4.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.963650 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.138926 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.088242 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.049598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194728 Printed all double excitations greater than 0.045619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7133 % Double Excitation Contribution : 5.2867 % ||T1||/||T2|| : 4.2327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.968342 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.052833 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.050404 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059824 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.048569 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.053256 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.081501 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.054522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2861 % Double Excitation Contribution : 6.7139 % ||T1||/||T2|| : 3.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.955230 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.063594 | | 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.058273 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.096395 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.088443 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.075479 | | 5 4 3 1 | 4 1 1 2 | 11 2 | 625 | 0.054564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.193169 Printed all double excitations greater than 0.051822 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.4193301466 11.4105537287 2 0.9769084597 26.5830314340 3 1.0215764658 27.7985097101 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.634939731511281 @@ 6 2 -108.077361418398723 @@ 6 3 -108.032693412290811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9256 % Double Excitation Contribution (+/-): 0.2097 % / 0.8647 % ||T1||/||T2|| : 9.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.982195 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028111 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.049057 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.027088 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.021941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6132 % Double Excitation Contribution (+/-): 0.2176 % / 1.1693 % ||T1||/||T2|| : 8.4324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.215765 | | 5 2 | 1 1 | 7 | | 0.957374 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.026731 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.029541 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.030357 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.024193 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.027107 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.027054 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.029021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8586 % Double Excitation Contribution (+/-): 0.2004 % / 1.9410 % ||T1||/||T2|| : 6.7601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.944045 | | 5 2 | 1 1 | 7 | | -0.219040 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.049398 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.045046 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.041854 | | 1 1 5 2 | 1 4 1 1 | 19 8 | (-) 180 | -0.032613 | | 5 1 2 1 | 5 5 1 1 | 11 5 | (-) 370 | 0.041963 | | 5 4 3 1 | 4 1 1 2 | 11 2 | (-) 625 | 0.031485 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.032657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029267 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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 0.4789509446 13.0329181725 2 0.9971706497 27.1343936717 3 1.0403576663 28.3095721724 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.575318933419354 @@ 7 2 -108.057099228373772 @@ 7 3 -108.013912211805433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0329 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7974 % Double Excitation Contribution : 5.2026 % ||T1||/||T2|| : 4.2686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.963650 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.088242 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.138926 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.049598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.194728 Printed all double excitations greater than 0.045619 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.1344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7133 % Double Excitation Contribution : 5.2867 % ||T1||/||T2|| : 4.2327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.968342 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.052833 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.050404 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059824 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.053256 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.048569 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.081501 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.054522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.194642 Printed all double excitations greater than 0.045986 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2861 % Double Excitation Contribution : 6.7139 % ||T1||/||T2|| : 3.7275 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.955230 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.088443 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.096395 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.063594 | | 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.058273 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.075479 | | 5 4 2 1 | 3 1 1 2 | 9 2 | 323 | 0.054564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.193169 Printed all double excitations greater than 0.051822 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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 0.4193301466 11.4105537287 2 0.9769084597 26.5830314340 3 1.0215764658 27.7985097101 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.634939731511281 @@ 7 2 -108.077361418398738 @@ 7 3 -108.032693412290826 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.4106 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9256 % Double Excitation Contribution (+/-): 0.2097 % / 0.8647 % ||T1||/||T2|| : 9.5956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.982195 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.027088 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.049057 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028111 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.021941 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020731 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.5830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6132 % Double Excitation Contribution (+/-): 0.2176 % / 1.1693 % ||T1||/||T2|| : 8.4324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.215765 | | 5 3 | 1 1 | 8 | | 0.957374 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.026731 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.029541 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.030357 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.027107 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.024193 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.027054 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.029021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198608 Printed all double excitations greater than 0.023553 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8586 % Double Excitation Contribution (+/-): 0.2004 % / 1.9410 % ||T1||/||T2|| : 6.7601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.944045 | | 5 3 | 1 1 | 8 | | -0.219040 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 5 2 1 | 12 10 | (-) 219 | -0.032613 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.041854 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.045046 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.049398 | | 5 4 2 1 | 3 1 1 2 | 9 2 | (-) 323 | 0.031485 | | 5 1 3 1 | 6 5 1 1 | 13 5 | (-) 477 | 0.041963 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.032657 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.197847 Printed all double excitations greater than 0.029267 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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 0.5647755803 15.3683253073 2 0.5757955997 15.6681952898 3 1.1889993672 32.3543186064 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.489494297789008 @@ 8 2 -108.478474278368509 @@ 8 3 -107.865270510863198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3683 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0654 % Double Excitation Contribution : 1.9346 % ||T1||/||T2|| : 7.1198 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 | 6 | | 0.692317 | | 7 2 | 1 1 | 3 | | -0.692318 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005633 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005633 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006322 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006322 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006997 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.008006 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006997 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.008006 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012711 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009313 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.011246 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013252 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019744 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013373 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013193 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.008117 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010914 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009538 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009538 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013193 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.008117 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012711 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009313 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019744 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.011245 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013252 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013373 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010914 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008615 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.009112 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008615 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.009112 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009384 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009362 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007139 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008982 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021612 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005729 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005729 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015232 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021612 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011278 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008495 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008319 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015232 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007231 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005791 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005623 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.005976 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007216 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010122 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006056 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009334 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009334 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007216 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010122 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020526 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020526 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006056 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010944 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009384 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009362 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007139 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008982 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005729 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015232 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015232 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021612 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021612 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011278 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008495 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005729 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008319 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005791 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007231 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005623 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.005976 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007216 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010122 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006056 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010122 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009334 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009334 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007216 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020526 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006056 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020526 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010944 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015573 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.011032 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019075 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009313 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005930 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008467 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013373 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007314 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.015813 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012689 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009631 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012711 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.014724 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017202 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.008472 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.016796 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010709 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012711 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015573 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009313 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005930 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013373 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.008471 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010709 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.014724 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017202 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.011032 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008467 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007314 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.015813 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009630 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019075 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.016796 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198056 Printed all double excitations greater than 0.005564 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6682 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8967 % Double Excitation Contribution : 3.1033 % ||T1||/||T2|| : 5.5878 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 | 6 | | 0.689746 | | 7 2 | 1 1 | 3 | | 0.689748 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067275 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.037085 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067275 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.037084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035233 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.3543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0413 % Double Excitation Contribution : 99.9587 % ||T1||/||T2|| : 0.0203 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 | 6 | | 0.006304 | | 6 3 | 2 1 | 7 | | 0.012907 | | 7 2 | 1 1 | 3 | | -0.006305 | | 7 2 | 2 1 | 4 | | -0.012906 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.679482 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.679480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.004065 Printed all double excitations greater than 0.199959 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 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 0.5240535001 14.2602211369 2 0.5567146694 15.1489767645 3 1.0099130975 27.4811333146 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.530216378000546 @@ 8 2 -108.497555208660955 @@ 8 3 -108.044356780570695 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4824 % Double Excitation Contribution (+/-): 0.0917 % / 0.4259 % ||T1||/||T2|| : 13.8637 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 | 6 | | 0.694409 | | 7 2 | 1 1 | 3 | | 0.694409 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003090 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003090 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003300 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003299 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003637 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004159 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003637 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004159 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004101 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003667 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006020 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005892 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007824 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003301 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003723 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006252 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004603 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003168 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004603 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003301 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003723 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004101 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006725 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005891 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003650 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007824 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003668 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006020 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003522 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006252 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004509 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004726 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004509 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004726 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004731 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004590 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003521 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004653 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011104 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003121 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003127 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003044 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005510 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003184 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005807 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004173 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003508 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004200 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007653 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004427 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003060 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002891 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004500 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003036 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003454 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003242 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004062 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004671 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003510 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004043 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005087 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.002994 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006746 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003682 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003634 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004246 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.010659 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003817 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.004803 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009970 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002998 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005149 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003616 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004730 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004590 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003521 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004653 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003121 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003044 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007653 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005510 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003184 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011104 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005807 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004173 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003127 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003508 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004200 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003060 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004427 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002891 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004500 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003510 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003454 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005087 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003616 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004671 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004246 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.010659 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003817 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.004803 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004042 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003634 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.002994 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006746 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009970 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003036 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003242 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004062 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003682 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002998 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005149 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003685 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007426 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005154 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009444 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004373 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003248 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004634 | | 7 1 2 1 | 2 1 1 2 | 4 6 | (-) 600 | 0.002938 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004263 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006636 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003609 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003693 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005070 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008038 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006345 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005059 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004566 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006571 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008749 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006199 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.004219 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005648 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005056 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004373 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004566 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006571 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003684 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007425 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003248 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004634 | | 8 3 1 3 | 1 1 1 1 | 1 13 | (-) 660 | 0.002938 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006636 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006725 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.004219 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003650 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005056 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008749 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006199 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005155 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004263 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003609 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003694 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005070 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008038 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005059 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003521 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009444 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003168 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005648 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006345 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0924 % Double Excitation Contribution (+/-): 0.1160 % / 0.7916 % ||T1||/||T2|| : 10.4489 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 | 6 | | 0.695642 | | 7 2 | 1 1 | 3 | | -0.695642 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034294 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.199090 Printed all double excitations greater than 0.019054 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4811 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6541 % Double Excitation Contribution (+/-): 0.4219 % / 97.9240 % ||T1||/||T2|| : 0.1297 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.087779 | | 8 1 | 1 2 | 2 | | 0.093755 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.684172 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.684179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.025722 Printed all double excitations greater than 0.198339 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 20 Number of t2 amplitudes : 981 Total number of amplitudes in ccsd : 1001 Iter. 1: Coupled cluster RSTAR energy : -109.0542698780662789 Iter. 1: Coupled cluster CC3 energy : -109.0616356376289673 Iter. 2: Coupled cluster CC3 energy : -109.0615708413593268 Iter. 3: Coupled cluster CC3 energy : -109.0617513865915242 Iter. 4: Coupled cluster CC3 energy : -109.0617547717542806 Iter. 5: Coupled cluster CC3 energy : -109.0617552987533969 Iter. 6: Coupled cluster CC3 energy : -109.0617556444243945 Iter. 7: Coupled cluster CC3 energy : -109.0617557534684323 Iter. 8: Coupled cluster CC3 energy : -109.0617557878781980 Iter. 9: Coupled cluster CC3 energy : -109.0617557905137431 CC3 energy converged to within 0.10D-07 is -109.061755790514 Final 2-norm of the CC vector function: 7.66029936D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.7822595676 Total RSTAR energy: -109.0542698781 Total CC3 energy: -109.0617557905 +--------------------------------------------+ ! 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: 1001 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 1.024591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9257602982 25.1912191605 2 0.9520050905 25.9053762862 3 0.9882946360 26.8928650515 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.135995492319836 @@ 1 2 -108.109750700060587 @@ 1 3 -108.073461154563631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.1912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 67.8157 % Double Excitation Contribution : 32.1843 % ||T1||/||T2|| : 1.4516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.230583 | | 5 5 | 1 1 | 15 | | 0.758543 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.194442 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.194392 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.287225 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.287136 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9323 Printed all single excitations greater than 0.164701 Printed all double excitations greater than 0.113462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.8142 % Double Excitation Contribution : 39.1858 % ||T1||/||T2|| : 1.2458 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.505271 | | 2 2 | 1 1 | 11 | | -0.198768 | | 3 3 | 1 1 | 13 | | -0.198767 | | 5 5 | 1 1 | 15 | | 0.519533 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.178150 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.178031 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.361311 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.361102 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.155967 Printed all double excitations greater than 0.125197 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1746 % Double Excitation Contribution : 10.8254 % ||T1||/||T2|| : 2.8701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.816121 | | 5 5 | 1 1 | 15 | | 0.458470 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.091361 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.091366 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.105979 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.105980 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.119291 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.119129 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.188865 Printed all double excitations greater than 0.065804 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= 0.988295 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926092 25.200258 2 0.952477 25.918227 3 0.988354 26.894479 Converged root to diff. -0.000059 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.073401834038719 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.8841 % Double Excitation Contribution : 31.1159 % ||T1||/||T2|| : 1.4879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.234728 | | 5 5 | 1 1 | 15 | | 0.763608 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.191093 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.191032 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.280484 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.280378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9319 Printed all single excitations greater than 0.165993 Printed all double excitations greater than 0.111563 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.8761 % Double Excitation Contribution : 40.1239 % ||T1||/||T2|| : 1.2216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.508341 | | 2 2 | 1 1 | 11 | | -0.197808 | | 3 3 | 1 1 | 13 | | -0.197806 | | 5 5 | 1 1 | 15 | | 0.508013 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.181892 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.181732 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.365877 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.365595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.154759 Printed all double excitations greater than 0.126687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0920 % Double Excitation Contribution : 10.9080 % ||T1||/||T2|| : 2.8579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.815173 | | 5 5 | 1 1 | 15 | | 0.459315 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.091102 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.091109 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.105716 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.105717 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.121085 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.120846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.188777 Printed all double excitations greater than 0.066054 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= 0.952477 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926404 25.208729 2 0.952945 25.930959 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= 0.952945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926400 25.208639 2 0.952940 25.930815 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.108815845880187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2086 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 69.8721 % Double Excitation Contribution : 30.1279 % ||T1||/||T2|| : 1.5229 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.238577 | | 5 5 | 1 1 | 15 | | 0.768252 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.187909 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.187790 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.274198 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.273990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9316 Printed all single excitations greater than 0.167179 Printed all double excitations greater than 0.109778 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.9308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.0055 % Double Excitation Contribution : 40.9945 % ||T1||/||T2|| : 1.1997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.511504 | | 2 2 | 1 1 | 11 | | -0.196907 | | 3 3 | 1 1 | 13 | | -0.196901 | | 5 5 | 1 1 | 15 | | 0.496734 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.185488 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | -0.184986 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.370324 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | 0.369442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.153630 Printed all double excitations greater than 0.128054 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926618 25.214563 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.926618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.926617 25.214537 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.135138559994118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 70.5675 % Double Excitation Contribution : 29.4325 % ||T1||/||T2|| : 1.5484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.241202 | | 5 5 | 1 1 | 15 | | 0.771510 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.185659 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.185447 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.269744 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.269375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9314 Printed all single excitations greater than 0.168009 Printed all double excitations greater than 0.108503 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1982 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= 1.014107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8532501655 23.2181180801 2 0.9580928883 26.0710336919 3 1.0122137831 27.5437381547 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.208505625032785 @@ 1 2 -108.103662902232145 @@ 1 3 -108.049542007409400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9385 % Double Excitation Contribution (+/-): 0.1450 % / 0.9165 % ||T1||/||T2|| : 9.6543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.492742 | | 1 1 | 2 2 | 7 | | 0.287583 | | 5 5 | 1 1 | 15 | | 0.803443 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029808 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029808 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031394 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2711 % Double Excitation Contribution (+/-): 0.3767 % / 1.3522 % ||T1||/||T2|| : 7.5392 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.797545 | | 1 1 | 2 2 | 7 | | 0.416981 | | 5 5 | 1 1 | 15 | | 0.294191 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027885 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027885 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029079 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029079 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.046699 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.046699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.198264 Printed all double excitations greater than 0.026298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8468 % Double Excitation Contribution (+/-): 0.5897 % / 1.5635 % ||T1||/||T2|| : 6.7411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.305367 | | 1 1 | 2 2 | 7 | | -0.458781 | | 2 2 | 1 1 | 11 | | -0.495217 | | 3 3 | 1 1 | 13 | | -0.495217 | | 5 5 | 1 1 | 15 | | 0.421484 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.032659 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.043031 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.032659 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.043031 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.034585 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.034585 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029348 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= 1.012214 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853250 23.218110 2 0.958089 26.070936 3 1.012209 27.543612 Converged root to diff. 0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.049546626501026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9385 % Double Excitation Contribution (+/-): 0.1450 % / 0.9165 % ||T1||/||T2|| : 9.6543 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.492735 | | 1 1 | 2 2 | 7 | | 0.287580 | | 5 5 | 1 1 | 15 | | 0.803448 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029808 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029808 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031394 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020606 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2710 % Double Excitation Contribution (+/-): 0.3767 % / 1.3523 % ||T1||/||T2|| : 7.5391 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.797565 | | 1 1 | 2 2 | 7 | | 0.416955 | | 5 5 | 1 1 | 15 | | 0.294207 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027885 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027885 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029081 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029081 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.046700 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.046700 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.198263 Printed all double excitations greater than 0.026298 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8469 % Double Excitation Contribution (+/-): 0.5897 % / 1.5634 % ||T1||/||T2|| : 6.7412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.305330 | | 1 1 | 2 2 | 7 | | -0.458810 | | 2 2 | 1 1 | 11 | | -0.495229 | | 3 3 | 1 1 | 13 | | -0.495229 | | 5 5 | 1 1 | 15 | | 0.421451 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.032658 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.043028 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.032658 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.043028 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.034586 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.034586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.197835 Printed all double excitations greater than 0.029347 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= 0.958089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853278 23.218886 2 0.958085 26.070828 Converged root to diff. 0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.103670446559903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2189 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9406 % Double Excitation Contribution (+/-): 0.1447 % / 0.9147 % ||T1||/||T2|| : 9.6641 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.492692 | | 1 1 | 2 2 | 7 | | 0.287503 | | 5 5 | 1 1 | 15 | | 0.803517 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029759 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029759 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031347 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2769 % Double Excitation Contribution (+/-): 0.3752 % / 1.3479 % ||T1||/||T2|| : 7.5522 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | 0.797654 | | 1 1 | 2 2 | 7 | | 0.416853 | | 5 5 | 1 1 | 15 | | 0.294285 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027817 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027817 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.028991 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.028991 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.046595 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.046595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9509 Printed all single excitations greater than 0.198269 Printed all double excitations greater than 0.026253 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.853278 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.853341 23.220580 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.208415150223090 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2206 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9462 % Double Excitation Contribution (+/-): 0.1442 % / 0.9096 % ||T1||/||T2|| : 9.6900 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 6 | | -0.492624 | | 1 1 | 2 2 | 7 | | 0.287428 | | 5 5 | 1 1 | 15 | | 0.803627 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029623 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029623 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031196 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.198943 Printed all double excitations greater than 0.020531 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.087219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5833697708 15.8742989693 2 0.9729649496 26.4757230652 3 1.0374255886 28.2297862814 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.478386019728418 @@ 2 2 -108.088790840957984 @@ 2 3 -108.024330201887508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3580 % Double Excitation Contribution : 10.6420 % ||T1||/||T2|| : 2.8977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.935663 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.219006 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.135592 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.087325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189059 Printed all double excitations greater than 0.065244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9642 % Double Excitation Contribution : 10.0358 % ||T1||/||T2|| : 2.9940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.942990 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075910 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.137825 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.082005 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.089040 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.096303 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189699 Printed all double excitations greater than 0.063359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5744 % Double Excitation Contribution : 89.4256 % ||T1||/||T2|| : 0.3439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.167603 | | 2 1 | 1 2 | 3 | | 0.209944 | | 6 5 | 1 1 | 11 | | 0.181318 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.573792 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.193347 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.675193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.065037 Printed all double excitations greater than 0.189130 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.037426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583419 15.875648 2 0.973038 26.477722 3 1.038790 28.266923 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.038790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583419 15.875629 2 0.973037 26.477681 3 1.038757 28.266005 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.022999205092532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4059 % Double Excitation Contribution : 10.5941 % ||T1||/||T2|| : 2.9050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.935924 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.218396 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.135173 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.087068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189109 Printed all double excitations greater than 0.065097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1139 % Double Excitation Contribution : 9.8861 % ||T1||/||T2|| : 3.0191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.943812 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075501 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135463 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.081517 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.088882 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.096150 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.103422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.189857 Printed all double excitations greater than 0.062884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5145 % Double Excitation Contribution : 89.4855 % ||T1||/||T2|| : 0.3428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 5 | | -0.171642 | | 2 1 | 1 2 | 3 | | 0.205602 | | 6 5 | 1 1 | 11 | | 0.180749 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.574530 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.193054 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.674747 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.064852 Printed all double excitations greater than 0.189194 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= 0.973037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583485 15.877428 2 0.973130 26.480221 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.088625562718903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4670 % Double Excitation Contribution : 10.5330 % ||T1||/||T2|| : 2.9144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.936257 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.217607 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.134642 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.086719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.189174 Printed all double excitations greater than 0.064909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3041 % Double Excitation Contribution : 9.6959 % ||T1||/||T2|| : 3.0518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.944858 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075013 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.132272 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | -0.080871 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.088689 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.095968 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.100453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190057 Printed all double excitations greater than 0.062276 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583860 15.887647 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583860 15.887640 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.477895728126185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7726 % Double Excitation Contribution : 10.2274 % ||T1||/||T2|| : 2.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.937922 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213655 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.131946 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.085007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.189497 Printed all double excitations greater than 0.063961 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.049088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4849008021 13.1948220292 2 0.9432847021 25.6680824477 3 0.9660039693 26.2863051579 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.576854988431904 @@ 2 2 -108.118471088431505 @@ 2 3 -108.095751821181111 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3753 % Double Excitation Contribution (+/-): 0.2455 % / 1.3792 % ||T1||/||T2|| : 7.7814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979475 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.037111 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035369 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.068781 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026119 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.032327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8151 % Double Excitation Contribution (+/-): 1.9207 % / 9.2641 % ||T1||/||T2|| : 2.8179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.928799 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.192675 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.125094 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.179210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188484 Printed all double excitations greater than 0.066888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.6501 % Double Excitation Contribution (+/-): 9.8530 % / 31.4969 % ||T1||/||T2|| : 1.1910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.744545 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.351089 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.298491 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.399561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.153167 Printed all double excitations greater than 0.128608 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= 0.966004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484936 13.195773 2 0.943855 25.683614 3 0.967644 26.330926 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= 0.967644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484937 13.195820 2 0.943847 25.683396 3 0.967612 26.330073 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.094143390042419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.2443 % / 1.3713 % ||T1||/||T2|| : 7.8036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979529 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036972 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035228 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.068475 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026063 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.032173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2839 % Double Excitation Contribution (+/-): 1.6293 % / 8.0868 % ||T1||/||T2|| : 3.0483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.936347 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.178207 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.113528 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.164223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.190036 Printed all double excitations greater than 0.062341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4363 % Double Excitation Contribution (+/-): 10.7088 % / 34.8550 % ||T1||/||T2|| : 1.0930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.716163 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.370635 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.311635 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.420312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.147562 Printed all double excitations greater than 0.135002 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= 0.943847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484944 13.195991 2 0.943987 25.687181 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= 0.943987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484944 13.195995 2 0.943986 25.687179 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.117769295283296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3863 % Double Excitation Contribution (+/-): 0.2440 % / 1.3697 % ||T1||/||T2|| : 7.8082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979540 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036945 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.035199 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.068424 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026050 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.032146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6475 % Double Excitation Contribution (+/-): 1.5543 % / 7.7982 % ||T1||/||T2|| : 3.1132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 3 | | 0.938196 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.174312 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.110350 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.160503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190418 Printed all double excitations greater than 0.061164 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485150 13.201610 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485150 13.201614 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 -108.576605397659662 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4277 % Double Excitation Contribution (+/-): 0.2383 % / 1.3340 % ||T1||/||T2|| : 7.9121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 1 | 11 | | 0.979787 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036308 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.034509 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.067025 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025812 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.031489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025078 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 1.087219 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5833697708 15.8742989693 2 0.9729649496 26.4757230652 3 1.0374255886 28.2297862814 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.478386019728418 @@ 3 2 -108.088790840957998 @@ 3 3 -108.024330201887508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3580 % Double Excitation Contribution : 10.6420 % ||T1||/||T2|| : 2.8977 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.935663 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135592 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.219006 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.087325 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189059 Printed all double excitations greater than 0.065244 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9642 % Double Excitation Contribution : 10.0358 % ||T1||/||T2|| : 2.9940 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.942990 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075910 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.082005 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.137825 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.096303 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089040 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105741 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.189699 Printed all double excitations greater than 0.063359 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5744 % Double Excitation Contribution : 89.4256 % ||T1||/||T2|| : 0.3439 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.167603 | | 3 1 | 1 2 | 3 | | 0.209944 | | 7 5 | 1 1 | 11 | | 0.181318 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.573792 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.675193 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.193347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.065037 Printed all double excitations greater than 0.189130 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.037426 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583419 15.875648 2 0.973038 26.477722 3 1.038790 28.266923 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.038790 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583419 15.875629 2 0.973037 26.477681 3 1.038757 28.266005 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.022999205092532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4059 % Double Excitation Contribution : 10.5941 % ||T1||/||T2|| : 2.9050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.935924 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.135173 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.218396 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.087068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.189109 Printed all double excitations greater than 0.065097 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1139 % Double Excitation Contribution : 9.8861 % ||T1||/||T2|| : 3.0191 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.943812 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075501 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.081517 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.135463 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.096150 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.088882 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.103422 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.189857 Printed all double excitations greater than 0.062884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 10.5145 % Double Excitation Contribution : 89.4855 % ||T1||/||T2|| : 0.3428 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 6 | | -0.171642 | | 3 1 | 1 2 | 3 | | 0.205602 | | 7 5 | 1 1 | 11 | | 0.180749 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.574530 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.674747 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.193054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.064852 Printed all double excitations greater than 0.189194 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= 0.973037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583485 15.877428 2 0.973130 26.480221 Converged root to diff. -0.000093 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.088625562718917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.4670 % Double Excitation Contribution : 10.5330 % ||T1||/||T2|| : 2.9144 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.936257 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.134642 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.217607 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.086719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.189174 Printed all double excitations greater than 0.064909 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4802 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3041 % Double Excitation Contribution : 9.6959 % ||T1||/||T2|| : 3.0518 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.944858 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.075013 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | -0.080871 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.132272 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.095968 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.088689 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.100453 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9745 Printed all single excitations greater than 0.190057 Printed all double excitations greater than 0.062276 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583860 15.887647 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.583860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.583860 15.887640 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.477895728126185 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.8876 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7726 % Double Excitation Contribution : 10.2274 % ||T1||/||T2|| : 2.9627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.937922 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.131946 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.213655 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.085007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.189497 Printed all double excitations greater than 0.063961 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1675 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.049088 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4849008021 13.1948220292 2 0.9432847021 25.6680824477 3 0.9660039693 26.2863051579 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.576854988431904 @@ 3 2 -108.118471088431519 @@ 3 3 -108.095751821181125 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3753 % Double Excitation Contribution (+/-): 0.2455 % / 1.3792 % ||T1||/||T2|| : 7.7814 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979475 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068781 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.037111 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026119 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035369 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.032327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8151 % Double Excitation Contribution (+/-): 1.9207 % / 9.2641 % ||T1||/||T2|| : 2.8179 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.928799 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.192675 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.125094 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.179210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.188484 Printed all double excitations greater than 0.066888 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.6501 % Double Excitation Contribution (+/-): 9.8530 % / 31.4969 % ||T1||/||T2|| : 1.1910 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.744545 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.351089 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.298491 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.399561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9625 Printed all single excitations greater than 0.153167 Printed all double excitations greater than 0.128608 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= 0.966004 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484936 13.195773 2 0.943855 25.683614 3 0.967644 26.330926 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= 0.967644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484937 13.195820 2 0.943847 25.683396 3 0.967612 26.330073 Converged root to diff. 0.000031 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.094143390042419 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3844 % Double Excitation Contribution (+/-): 0.2443 % / 1.3713 % ||T1||/||T2|| : 7.8036 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979529 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068475 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036972 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026063 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035228 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.032173 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198378 Printed all double excitations greater than 0.025421 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6834 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2839 % Double Excitation Contribution (+/-): 1.6293 % / 8.0868 % ||T1||/||T2|| : 3.0483 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.936347 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.178207 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.113528 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.164223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.190036 Printed all double excitations greater than 0.062341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.4363 % Double Excitation Contribution (+/-): 10.7088 % / 34.8550 % ||T1||/||T2|| : 1.0930 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.716163 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.370635 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.311635 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.420312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.147562 Printed all double excitations greater than 0.135002 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= 0.943847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484944 13.195991 2 0.943987 25.687181 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= 0.943987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.484944 13.195995 2 0.943986 25.687179 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.117769295283310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.1960 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3863 % Double Excitation Contribution (+/-): 0.2440 % / 1.3697 % ||T1||/||T2|| : 7.8082 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979540 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.068424 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036945 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.026050 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.035199 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.032146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198380 Printed all double excitations greater than 0.025407 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6475 % Double Excitation Contribution (+/-): 1.5543 % / 7.7982 % ||T1||/||T2|| : 3.1132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 3 | | 0.938196 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.174312 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.110350 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.160503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.190418 Printed all double excitations greater than 0.061164 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.484944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485150 13.201610 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.485150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.485150 13.201614 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 -108.576605397659648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.2016 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4277 % Double Excitation Contribution (+/-): 0.2383 % / 1.3340 % ||T1||/||T2|| : 7.9121 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 1 | 11 | | 0.979787 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.067025 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036308 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.025812 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.034509 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.031489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.198421 Printed all double excitations greater than 0.025078 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 748 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= 1.078958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9107690872 24.7832875595 2 1.0707046665 29.1353560562 3 1.0745891447 29.2410580852 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.150986703272238 @@ 4 2 -107.991051123990118 @@ 4 3 -107.987166645778842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3061 % Double Excitation Contribution : 99.6939 % ||T1||/||T2|| : 0.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.048099 | | 8 5 | 1 1 | 7 | | 0.026971 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.482060 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.011065 Printed all double excitations greater than 0.199694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1354 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9431 % Double Excitation Contribution : 7.0569 % ||T1||/||T2|| : 3.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.681545 | | 3 2 | 1 1 | 3 | | 0.681545 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.060514 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.064043 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.072937 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.072937 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.060514 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.064043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192814 Printed all double excitations greater than 0.053130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2411 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9867 % Double Excitation Contribution : 6.0133 % ||T1||/||T2|| : 3.9535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.685437 | | 3 2 | 1 1 | 3 | | -0.685437 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.053666 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.053294 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.053666 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.053666 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.053666 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.053294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193893 Printed all double excitations greater than 0.049044 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= 1.074589 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.910880 24.786319 2 1.070712 29.135557 3 1.074597 29.241272 Converged root to diff. -0.000008 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.987158783176554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7863 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3061 % Double Excitation Contribution : 99.6939 % ||T1||/||T2|| : 0.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.048099 | | 8 5 | 1 1 | 7 | | 0.026971 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.482060 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.011065 Printed all double excitations greater than 0.199694 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9431 % Double Excitation Contribution : 7.0569 % ||T1||/||T2|| : 3.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.681545 | | 3 2 | 1 1 | 3 | | 0.681545 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.060515 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.064043 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.072937 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.072937 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.060515 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.064043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192814 Printed all double excitations greater than 0.053130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9867 % Double Excitation Contribution : 6.0133 % ||T1||/||T2|| : 3.9535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.685437 | | 3 2 | 1 1 | 3 | | -0.685437 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.053666 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.053294 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.053666 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.053666 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.053666 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.053294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193893 Printed all double excitations greater than 0.049044 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= 1.070712 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.910981 24.789044 2 1.070719 29.135735 Converged root to diff. -0.000007 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -107.991037199128854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3064 % Double Excitation Contribution : 99.6936 % ||T1||/||T2|| : 0.0554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.048122 | | 8 5 | 1 1 | 7 | | 0.026984 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.482154 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.011071 Printed all double excitations greater than 0.199693 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.1357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9431 % Double Excitation Contribution : 7.0569 % ||T1||/||T2|| : 3.6291 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.681546 | | 3 2 | 1 1 | 3 | | 0.681546 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.060514 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | -0.064043 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.072938 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.072938 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.060514 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.064043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.192814 Printed all double excitations greater than 0.053130 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.910981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914839 24.894041 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.914839 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.914751 24.891634 Converged root to diff. 0.000088 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.147005030838983 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.8916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3105 % Double Excitation Contribution : 99.6895 % ||T1||/||T2|| : 0.0558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.048362 | | 8 5 | 1 1 | 7 | | 0.027290 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.485764 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.844948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.011145 Printed all double excitations greater than 0.199689 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1489 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= 1.078402 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8790066962 23.9189889329 2 1.0484023345 28.5284787298 3 1.0726655129 29.1887134007 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.182749094333943 @@ 4 2 -108.013353456047525 @@ 4 3 -107.989090277597569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0040 % Double Excitation Contribution (+/-): 0.5903 % / 99.4057 % ||T1||/||T2|| : 0.0063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004434 | | 3 2 | 1 1 | 3 | | 0.004434 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.475170 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.847338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.001262 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5285 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7094 % Double Excitation Contribution (+/-): 0.1653 % / 4.1254 % ||T1||/||T2|| : 4.7230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.691671 | | 3 2 | 1 1 | 3 | | 0.691671 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.056359 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.042474 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.102280 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.102280 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.056359 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.042474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195662 Printed all double excitations greater than 0.041428 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.9614 % Double Excitation Contribution (+/-): 0.0728 % / 69.9658 % ||T1||/||T2|| : 0.6541 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.386901 | | 3 2 | 1 1 | 3 | | 0.386901 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.389474 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.412809 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.412809 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.389474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.109474 Printed all double excitations greater than 0.167378 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.072666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879159 23.923126 2 1.048419 28.528928 3 1.072776 29.191709 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.072776 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879156 23.923046 2 1.048419 28.528919 3 1.072774 29.191652 Converged root to diff. 0.000002 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -107.988982290176097 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0040 % Double Excitation Contribution (+/-): 0.5902 % / 99.4058 % ||T1||/||T2|| : 0.0063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004434 | | 3 2 | 1 1 | 3 | | 0.004434 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.475239 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.847297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.001262 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7360 % Double Excitation Contribution (+/-): 0.1653 % / 4.0988 % ||T1||/||T2|| : 4.7383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.691767 | | 3 2 | 1 1 | 3 | | 0.691767 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.056002 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.042399 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.101887 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.101887 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.056002 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.042399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.195690 Printed all double excitations greater than 0.041299 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.1917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 29.7757 % Double Excitation Contribution (+/-): 0.0727 % / 70.1515 % ||T1||/||T2|| : 0.6512 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.385699 | | 3 2 | 1 1 | 3 | | 0.385699 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.389946 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.413404 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.413404 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.389946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.109134 Printed all double excitations greater than 0.167600 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.048419 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.879795 23.940447 2 1.048510 28.531410 Converged root to diff. -0.000092 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.013245716951261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.9404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0040 % Double Excitation Contribution (+/-): 0.5907 % / 99.4054 % ||T1||/||T2|| : 0.0063 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004418 | | 3 2 | 1 1 | 3 | | 0.004418 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.475887 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.846921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.001258 Printed all double excitations greater than 0.199996 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8415 % Double Excitation Contribution (+/-): 0.1648 % / 3.9937 % ||T1||/||T2|| : 4.8007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.692149 | | 3 2 | 1 1 | 3 | | 0.692149 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.054734 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.042089 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.100242 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.100242 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.054734 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.042089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.195797 Printed all double excitations greater than 0.040785 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.879795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.883951 24.053517 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.883951 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.883853 24.050873 Converged root to diff. 0.000097 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.177902442264028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.0509 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0037 % Double Excitation Contribution (+/-): 0.5915 % / 99.4048 % ||T1||/||T2|| : 0.0061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.004279 | | 3 2 | 1 1 | 3 | | 0.004279 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | 0.479512 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.844818 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.001219 Printed all double excitations greater than 0.199996 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 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= 0.869575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5710768176 15.5397906974 2 0.7602954912 20.6886927232 3 0.8676164403 23.6090443035 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.490678972904959 @@ 5 2 -108.301460299348449 @@ 5 3 -108.194139350228880 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4208 % Double Excitation Contribution : 3.5792 % ||T1||/||T2|| : 5.1903 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 | 13 | | 0.688254 | | 7 3 | 1 1 | 16 | | -0.688254 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079425 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039285 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079425 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2103 % Double Excitation Contribution : 3.7897 % ||T1||/||T2|| : 5.0386 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 | 13 | | 0.666717 | | 7 3 | 1 1 | 16 | | 0.666717 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076385 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040288 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076385 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.040288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7424 % Double Excitation Contribution : 6.2576 % ||T1||/||T2|| : 3.8705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.944646 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.062758 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.070469 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.068444 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.093813 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.093813 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.051564 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.051564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193641 Printed all double excitations greater than 0.050030 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= 0.867616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571082 15.539939 2 0.760304 20.688932 3 0.867616 23.609036 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 -108.194139666190935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4208 % Double Excitation Contribution : 3.5792 % ||T1||/||T2|| : 5.1903 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 | 13 | | 0.688254 | | 7 3 | 1 1 | 16 | | -0.688254 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.079425 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039285 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.079425 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196388 Printed all double excitations greater than 0.037838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.6889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2102 % Double Excitation Contribution : 3.7898 % ||T1||/||T2|| : 5.0385 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 | 13 | | 0.666716 | | 7 3 | 1 1 | 16 | | 0.666716 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.076386 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040288 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.076386 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.040288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.196174 Printed all double excitations greater than 0.038935 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6090 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7424 % Double Excitation Contribution : 6.2576 % ||T1||/||T2|| : 3.8705 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 2 | 7 | | 0.944643 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.062758 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.070469 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.068444 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.093813 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.093813 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.051564 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.051564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.193641 Printed all double excitations greater than 0.050030 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= 0.760304 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571381 15.548071 2 0.760799 20.702399 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= 0.760799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571380 15.548036 2 0.760797 20.702343 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.300958648219023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5480 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4412 % Double Excitation Contribution : 3.5588 % ||T1||/||T2|| : 5.2057 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 | 13 | | 0.688322 | | 7 3 | 1 1 | 16 | | -0.688322 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078905 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039204 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078905 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039204 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196409 Printed all double excitations greater than 0.037730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.7023 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2335 % Double Excitation Contribution : 3.7665 % ||T1||/||T2|| : 5.0547 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 | 13 | | 0.666694 | | 7 3 | 1 1 | 16 | | 0.666694 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075803 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.040235 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075803 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.040235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.196197 Printed all double excitations greater than 0.038815 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571380 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571858 15.561037 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.571858 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.571857 15.561008 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.489899252258326 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4737 % Double Excitation Contribution : 3.5263 % ||T1||/||T2|| : 5.2305 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 | 13 | | 0.688430 | | 7 3 | 1 1 | 16 | | -0.688430 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.078065 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.039114 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | -0.078065 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | -0.039114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037557 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 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= 0.810361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4765440614 12.9674235477 2 0.5221818451 14.2092908141 3 0.8084126859 21.9980281961 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.585211729115272 @@ 5 2 -108.539573945428316 @@ 5 3 -108.253343104618153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4734 % Double Excitation Contribution (+/-): 0.1287 % / 0.3979 % ||T1||/||T2|| : 13.7438 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 | 13 | | 0.690993 | | 7 3 | 1 1 | 16 | | 0.690993 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003048 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003048 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003617 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004128 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003617 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003581 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003581 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004128 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004406 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003864 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004016 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004040 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003454 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004056 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005357 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008353 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004313 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007501 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012307 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009693 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003267 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007096 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004736 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004406 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004040 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004313 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007501 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009693 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009538 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012307 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003864 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004016 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003454 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004056 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005357 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008353 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009675 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004155 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003267 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004874 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004704 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004874 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007096 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004736 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004704 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004738 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004608 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003735 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004735 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003249 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003149 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007828 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003032 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007828 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011172 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003166 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011172 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006277 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004158 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003149 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003249 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004095 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003123 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004692 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004553 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003267 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003558 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003006 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003314 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004103 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003017 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006870 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010396 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004003 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004457 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010824 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003801 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004879 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010396 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003006 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003158 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007848 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005303 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004738 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004608 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003735 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004735 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011172 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003249 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003149 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003149 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007828 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003032 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011172 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003166 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006277 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004158 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003249 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004095 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007828 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004692 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003123 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004553 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003558 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010396 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003006 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004457 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010824 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003801 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004879 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003314 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004103 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004003 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003017 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006870 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010396 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003267 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003006 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007848 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003158 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005303 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004040 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004040 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004155 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009538 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.002903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4483 % Double Excitation Contribution (+/-): 0.0995 % / 0.4522 % ||T1||/||T2|| : 13.4260 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 | 13 | | -0.694558 | | 7 3 | 1 1 | 16 | | 0.694558 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003037 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003037 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003614 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004129 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003299 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003299 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004129 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004620 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012287 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005701 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004450 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004185 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003719 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003782 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005204 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008221 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004493 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008408 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012349 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.002973 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003180 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012539 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005100 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006536 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005075 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004620 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004185 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004493 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008408 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007681 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.002973 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003983 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012287 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012349 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003553 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005701 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004450 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003719 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003782 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005204 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008221 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003684 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012539 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003169 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005100 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003180 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003553 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004659 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004459 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004659 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006536 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005075 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004459 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004864 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004690 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003794 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004685 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003298 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003162 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007808 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003050 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011390 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003222 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005668 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006097 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004355 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003551 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004212 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003148 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004696 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002977 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004455 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003048 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003461 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003554 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004302 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005136 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003130 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007021 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003641 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010175 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004750 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003664 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004797 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011498 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003967 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005020 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003190 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004048 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005218 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004864 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004690 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003794 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004685 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005668 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003298 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003162 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007808 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003050 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011390 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003222 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006097 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004355 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003551 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004212 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004696 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003148 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004750 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002977 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004455 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003554 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005136 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010175 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003190 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004048 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004797 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011498 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003967 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005020 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004302 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003664 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003130 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007021 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003048 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003641 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005218 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004639 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006788 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003263 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004813 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003542 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003738 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006806 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003488 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004639 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006788 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003263 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004813 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007681 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003542 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003169 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003983 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003738 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006806 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003684 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.002971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2602 % Double Excitation Contribution (+/-): 0.2547 % / 1.4851 % ||T1||/||T2|| : 7.5152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.244513 | | 5 1 | 1 2 | 7 | | 0.937133 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039299 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039299 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.042384 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.028481 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.042384 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.028481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198253 Printed all double excitations greater than 0.026380 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= 0.808413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476546 12.967465 2 0.522184 14.209358 3 0.808411 21.997977 Converged root to diff. 0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.253344984769456 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4734 % Double Excitation Contribution (+/-): 0.1287 % / 0.3979 % ||T1||/||T2|| : 13.7439 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 | 13 | | 0.690993 | | 7 3 | 1 1 | 16 | | 0.690993 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003048 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003048 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003617 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004128 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003617 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003581 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003581 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004128 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004406 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003864 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004016 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004040 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003454 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004056 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005357 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008353 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004312 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007501 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012307 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009693 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003267 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007096 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004736 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004406 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004040 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004312 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007501 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009693 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009538 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012307 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003864 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004016 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003454 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004056 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005357 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008353 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009675 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004155 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003267 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004874 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004704 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004874 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007096 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004736 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004704 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004738 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004608 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003735 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004735 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003249 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003149 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007828 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003032 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007828 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011172 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003166 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011172 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006277 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004158 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003149 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003249 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004095 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003123 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004692 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004553 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003267 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003558 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003006 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003314 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004103 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003017 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006870 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010396 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004003 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004457 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010824 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003801 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004879 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010396 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003006 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003158 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007848 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005303 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004738 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004608 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003735 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004735 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011172 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003249 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003149 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003149 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007828 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003032 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011172 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003166 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006277 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004158 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003249 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004095 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007828 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004692 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003123 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004553 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003558 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010396 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003006 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004457 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010824 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003801 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004879 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003314 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004103 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004003 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003017 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006870 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010396 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003267 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003006 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007848 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003158 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005303 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004040 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004040 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004155 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009538 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009675 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.002903 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4483 % Double Excitation Contribution (+/-): 0.0995 % / 0.4522 % ||T1||/||T2|| : 13.4260 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 | 13 | | -0.694558 | | 7 3 | 1 1 | 16 | | 0.694558 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003037 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003037 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003614 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004129 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003299 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003299 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004129 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004620 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012287 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005701 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004450 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004185 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003719 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003782 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005204 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008221 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004493 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008408 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012349 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | -0.002973 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003180 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012539 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005100 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006536 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005075 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004620 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004185 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004493 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008408 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007681 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.002973 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003983 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012287 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012349 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003553 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005701 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004450 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003719 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003782 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005204 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008221 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003684 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012539 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003169 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005100 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003180 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003553 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004659 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004459 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004659 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006536 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005075 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004459 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004864 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004690 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003794 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004685 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003298 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003162 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007808 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003050 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011390 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003222 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005668 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006097 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004355 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003551 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004212 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003148 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004696 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002977 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004455 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003048 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003461 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003554 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004302 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005136 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003130 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007021 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003641 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010175 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004750 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003664 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004797 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011498 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003967 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005020 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003190 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004048 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005218 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004864 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004690 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003794 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004685 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005668 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003298 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003162 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007808 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003050 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011390 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003222 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006097 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004355 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003551 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004212 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004696 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003148 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004750 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002977 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004455 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003554 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005136 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010175 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003190 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004048 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004797 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011498 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003967 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005020 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004302 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003664 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003130 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007021 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003048 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003641 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005218 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004639 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006788 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003263 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004813 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003542 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003738 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006806 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003488 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004639 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006788 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003263 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004813 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007681 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003542 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003169 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003983 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003738 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006806 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003684 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.002971 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9980 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2602 % Double Excitation Contribution (+/-): 0.2547 % / 1.4851 % ||T1||/||T2|| : 7.5152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 5 | 1 1 | 19 | | -0.244513 | | 5 1 | 1 2 | 7 | | 0.937133 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.039299 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.039299 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.042384 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.028481 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.042384 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.028481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198253 Printed all double excitations greater than 0.026380 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= 0.522184 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476831 12.975218 2 0.522594 14.220498 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= 0.522594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476830 12.975210 2 0.522593 14.220486 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.539162540464417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9752 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4760 % Double Excitation Contribution (+/-): 0.1281 % / 0.3958 % ||T1||/||T2|| : 13.7784 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 | 13 | | 0.690970 | | 7 3 | 1 1 | 16 | | 0.690970 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003050 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003050 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003616 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004127 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003616 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003582 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003582 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004127 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004388 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003828 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004006 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004034 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003444 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004044 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005344 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008335 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004254 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007430 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012237 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009625 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003272 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007080 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004731 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004388 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004034 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004254 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007430 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009625 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009543 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012237 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003828 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004006 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003444 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004044 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005344 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008335 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009644 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004149 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003272 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004879 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004706 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004879 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007080 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004731 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004706 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004733 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004603 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003714 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004733 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003237 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003147 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007816 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003030 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007816 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011157 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003164 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011157 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006243 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004144 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003147 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003246 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004093 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003118 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004673 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004556 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003265 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003558 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003006 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003294 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004083 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003005 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006852 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010386 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.004000 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004406 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010758 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003787 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004863 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010386 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003006 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003157 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007843 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005302 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004733 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004603 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003714 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004733 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011157 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003237 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003147 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003147 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007816 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003030 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011157 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003164 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006243 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004144 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003246 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004093 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007816 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004673 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003118 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004556 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003558 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010386 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003006 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004406 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010758 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003787 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004863 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003294 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004083 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.004000 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003005 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006852 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010386 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003265 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003006 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007843 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003157 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005302 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004034 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004034 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004149 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009543 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009644 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199475 Printed all double excitations greater than 0.002895 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2205 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4509 % Double Excitation Contribution (+/-): 0.0989 % / 0.4502 % ||T1||/||T2|| : 13.4573 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 | 13 | | -0.694555 | | 7 3 | 1 1 | 16 | | 0.694555 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003040 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003040 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003614 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004130 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | 0.003296 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003296 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004130 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.004605 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012305 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.005668 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | -0.004440 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.004180 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003709 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003770 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005194 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008206 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | -0.004434 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.008343 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012276 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003184 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.012514 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.005097 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006517 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.005073 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004605 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004180 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004434 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.008343 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.007614 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003965 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012305 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012276 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | -0.003555 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.005668 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004440 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003709 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003770 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005194 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008206 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003673 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.012514 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003169 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.005097 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003184 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | 0.003555 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | -0.004663 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004460 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004663 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006517 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.005073 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004460 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.004859 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004685 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | 0.003773 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.004684 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | 0.003285 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003160 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.007795 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003049 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011373 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003220 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.005660 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.006070 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.004343 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003548 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.004211 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003144 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | 0.004681 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (-) 554 | -0.002971 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.004457 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | 0.003047 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | -0.003461 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003552 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004283 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | 0.005133 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | -0.003120 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | 0.007004 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | 0.003638 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.010160 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.004745 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | -0.003661 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004744 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.011435 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003956 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.005006 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003192 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | 0.002971 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004047 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.005215 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004859 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004685 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003773 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004684 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.005660 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003285 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003160 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007795 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003049 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011373 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003220 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006070 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004343 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003548 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004211 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004681 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003144 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.004745 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (-) 762 | 0.002971 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004457 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003552 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003461 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | -0.005133 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010160 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003192 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004047 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004744 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011435 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003956 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.005006 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004283 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003661 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003120 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.007004 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003047 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | 0.003638 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002971 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005215 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004635 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006777 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | -0.003261 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.004801 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.003528 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.003734 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006797 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003480 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004635 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006777 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | 0.003261 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.004801 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.007614 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.003528 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003169 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003965 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.003734 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006797 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003673 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.002964 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.476830 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.476876 12.976453 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.584879884949018 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.9765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4764 % Double Excitation Contribution (+/-): 0.1280 % / 0.3956 % ||T1||/||T2|| : 13.7833 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 | 13 | | 0.690970 | | 7 3 | 1 1 | 16 | | 0.690970 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003048 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003048 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.003614 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.004126 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003614 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003582 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003582 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004126 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004382 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003824 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.004005 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.004032 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | 0.003440 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | -0.004043 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005343 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.008330 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.004252 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007425 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012232 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009622 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.003272 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.007078 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004731 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004382 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.004032 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.004252 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.007425 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009622 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009542 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012232 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003824 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.004005 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003440 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.004043 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005343 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008330 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.009637 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | 0.004147 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003272 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004879 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004704 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004879 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.007078 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004731 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004704 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004728 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004601 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003711 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004732 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003234 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | -0.003148 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007815 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003031 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007815 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011153 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003163 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011153 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006240 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | 0.004143 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | 0.003148 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003244 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004093 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | -0.003117 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004671 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.004556 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003264 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003557 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003005 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003293 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.004082 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.003004 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006852 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010384 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003996 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004404 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010753 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | 0.003785 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | 0.004862 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010384 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003005 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003156 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007840 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005301 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004728 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004601 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003711 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004732 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011153 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003234 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | 0.003148 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003148 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007815 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003031 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011153 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003163 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006240 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.004143 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003244 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004093 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007815 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004671 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003117 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.004556 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003557 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010384 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003005 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004404 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010753 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003785 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004862 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003293 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004082 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003996 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.003004 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006852 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010384 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003264 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003005 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007840 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003156 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005301 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004032 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004032 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.004147 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009542 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.009637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.199476 Printed all double excitations greater than 0.002894 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.040358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4783129129 13.0155564464 2 0.9913496699 26.9759967538 3 1.0377633396 28.2389769535 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.583442877581305 @@ 6 2 -108.070406120622323 @@ 6 3 -108.023992450892109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6998 % Double Excitation Contribution : 6.3002 % ||T1||/||T2|| : 3.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.957963 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156947 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.101180 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193597 Printed all double excitations greater than 0.050200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2256 % Double Excitation Contribution : 6.7744 % ||T1||/||T2|| : 3.7096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.960287 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061984 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.077241 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.065463 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053447 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063024 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.088657 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.073169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193107 Printed all double excitations greater than 0.052055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1734 % Double Excitation Contribution : 11.8266 % ||T1||/||T2|| : 2.7305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.920726 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156668 | | 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.079217 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.110725 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.100369 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.116619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.187801 Printed all double excitations greater than 0.068780 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= 1.037763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478313 13.015563 2 0.991355 26.976134 3 1.037769 28.239120 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.023987189145828 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7000 % Double Excitation Contribution : 6.3000 % ||T1||/||T2|| : 3.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.957964 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156944 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.101180 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2256 % Double Excitation Contribution : 6.7744 % ||T1||/||T2|| : 3.7096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.960287 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061985 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.077237 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.065463 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053447 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.063024 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.088657 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.073169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193107 Printed all double excitations greater than 0.052055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1754 % Double Excitation Contribution : 11.8246 % ||T1||/||T2|| : 2.7307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.920737 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156650 | | 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | -0.079214 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.110718 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.100352 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.116605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.187803 Printed all double excitations greater than 0.068774 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= 0.991355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478332 13.016067 2 0.991461 26.979034 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= 0.991461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478332 13.016066 2 0.991461 26.979028 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.070294707105688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7186 % Double Excitation Contribution : 6.2814 % ||T1||/||T2|| : 3.8626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.958065 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.156646 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.100964 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.056443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193617 Printed all double excitations greater than 0.050126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2511 % Double Excitation Contribution : 6.7489 % ||T1||/||T2|| : 3.7172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.960424 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061738 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.076851 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.065384 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.053391 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.062771 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.088552 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.072906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193133 Printed all double excitations greater than 0.051957 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478559 13.022242 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478559 13.022241 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 -108.583197215465532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8852 % Double Excitation Contribution : 6.1148 % ||T1||/||T2|| : 3.9184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.958947 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.153975 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.099016 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.055497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049456 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.021576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4184978027 11.3879045008 2 0.9718831974 26.4462870908 3 1.0149443057 27.6180394542 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.643257987795067 @@ 6 2 -108.089872593146040 @@ 6 3 -108.046811484810434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7361 % Double Excitation Contribution (+/-): 0.2447 % / 1.0192 % ||T1||/||T2|| : 8.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.981169 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031023 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055988 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031107 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0184 % Double Excitation Contribution (+/-): 0.2853 % / 1.6963 % ||T1||/||T2|| : 7.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.961764 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031156 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.053096 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.033509 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.033806 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.030208 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.041513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7971 % Double Excitation Contribution (+/-): 1.8790 % / 11.3240 % ||T1||/||T2|| : 2.5640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.899540 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.205171 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.125230 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.210949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.186330 Printed all double excitations greater than 0.072672 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.014944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418495 11.387825 2 0.971888 26.446427 3 1.014997 27.619486 Converged root to diff. -0.000053 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.046758316677909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7361 % Double Excitation Contribution (+/-): 0.2447 % / 1.0192 % ||T1||/||T2|| : 8.8387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.981169 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.031024 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055987 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031105 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0197 % Double Excitation Contribution (+/-): 0.2850 % / 1.6953 % ||T1||/||T2|| : 7.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.961752 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031162 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.053014 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.033508 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.033800 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.030207 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.041522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9194 % Double Excitation Contribution (+/-): 1.8559 % / 11.2247 % ||T1||/||T2|| : 2.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 1 | 14 | | 0.900106 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.204118 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.124370 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.209800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.186461 Printed all double excitations greater than 0.072334 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= 0.971888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418525 11.388657 2 0.971990 26.449194 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= 0.971990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418526 11.388659 2 0.971990 26.449192 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.089765832364009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7386 % Double Excitation Contribution (+/-): 0.2442 % / 1.0172 % ||T1||/||T2|| : 8.8474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.981184 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030981 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.055913 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031060 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0307 % Double Excitation Contribution (+/-): 0.2840 % / 1.6853 % ||T1||/||T2|| : 7.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 7 | | 0.961791 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031021 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.052697 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.033467 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.033633 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.030159 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.041262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028066 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418859 11.397720 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418859 11.397723 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 -108.642897166486051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7680 % Double Excitation Contribution (+/-): 0.2388 % / 0.9931 % ||T1||/||T2|| : 8.9538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.981356 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.030493 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054867 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.030443 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.024789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022199 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 836 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= 1.040358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4783129129 13.0155564464 2 0.9913496699 26.9759967538 3 1.0377633396 28.2389769535 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.583442877581305 @@ 7 2 -108.070406120622323 @@ 7 3 -108.023992450892109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6998 % Double Excitation Contribution : 6.3002 % ||T1||/||T2|| : 3.8565 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.957963 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.101180 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156947 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193597 Printed all double excitations greater than 0.050200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9760 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2256 % Double Excitation Contribution : 6.7744 % ||T1||/||T2|| : 3.7096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.960287 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061984 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.077241 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.065463 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063024 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053447 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.088657 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.073169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193107 Printed all double excitations greater than 0.052055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1734 % Double Excitation Contribution : 11.8266 % ||T1||/||T2|| : 2.7305 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.920726 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.100369 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.110725 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156668 | | 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.079217 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.116619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.187801 Printed all double excitations greater than 0.068780 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= 1.037763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478313 13.015563 2 0.991355 26.976134 3 1.037769 28.239120 Converged root to diff. -0.000005 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.023987189145842 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0156 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7000 % Double Excitation Contribution : 6.3000 % ||T1||/||T2|| : 3.8566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.957964 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.101180 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156944 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.193598 Printed all double excitations greater than 0.050200 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2256 % Double Excitation Contribution : 6.7744 % ||T1||/||T2|| : 3.7096 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.960287 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061985 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.077237 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.065463 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.063024 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053447 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.088657 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.073169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193107 Printed all double excitations greater than 0.052055 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.1754 % Double Excitation Contribution : 11.8246 % ||T1||/||T2|| : 2.7307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.920737 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.100352 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.110718 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156650 | | 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | -0.079214 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.087331 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.116605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9603 Printed all single excitations greater than 0.187803 Printed all double excitations greater than 0.068774 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= 0.991355 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478332 13.016067 2 0.991461 26.979034 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= 0.991461 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478332 13.016066 2 0.991461 26.979028 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.070294707105688 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7186 % Double Excitation Contribution : 6.2814 % ||T1||/||T2|| : 3.8626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.958065 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.100964 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.156646 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.056443 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.193617 Printed all double excitations greater than 0.050126 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2511 % Double Excitation Contribution : 6.7489 % ||T1||/||T2|| : 3.7172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.960424 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.061738 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.076851 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.065384 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.062771 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.053391 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.088552 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.072906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.193133 Printed all double excitations greater than 0.051957 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478559 13.022242 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.478559 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.478559 13.022241 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 -108.583197215465532 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0222 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8852 % Double Excitation Contribution : 6.1148 % ||T1||/||T2|| : 3.9184 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.958947 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.099016 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.153975 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.055497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.193789 Printed all double excitations greater than 0.049456 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1657 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= 1.021576 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4184978027 11.3879045008 2 0.9718831974 26.4462870908 3 1.0149443057 27.6180394542 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.643257987795067 @@ 7 2 -108.089872593146040 @@ 7 3 -108.046811484810434 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3879 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7361 % Double Excitation Contribution (+/-): 0.2447 % / 1.0192 % ||T1||/||T2|| : 8.8385 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.981169 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031107 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055988 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031023 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025304 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022485 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4463 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0184 % Double Excitation Contribution (+/-): 0.2853 % / 1.6963 % ||T1||/||T2|| : 7.0331 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.961764 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031156 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.053096 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.033509 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.033806 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.030208 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.041513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198008 Printed all double excitations greater than 0.028154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7971 % Double Excitation Contribution (+/-): 1.8790 % / 11.3240 % ||T1||/||T2|| : 2.5640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.899540 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.125230 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.205171 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.210949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.186330 Printed all double excitations greater than 0.072672 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.014944 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418495 11.387825 2 0.971888 26.446427 3 1.014997 27.619486 Converged root to diff. -0.000053 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.046758316677909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3878 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7361 % Double Excitation Contribution (+/-): 0.2447 % / 1.0192 % ||T1||/||T2|| : 8.8387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.981169 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031105 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055987 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.031024 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198732 Printed all double excitations greater than 0.022484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0197 % Double Excitation Contribution (+/-): 0.2850 % / 1.6953 % ||T1||/||T2|| : 7.0355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.961752 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031162 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.053014 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.033508 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.033800 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.030207 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.041522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198010 Printed all double excitations greater than 0.028145 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9194 % Double Excitation Contribution (+/-): 1.8559 % / 11.2247 % ||T1||/||T2|| : 2.5778 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 1 | 14 | | 0.900106 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.124370 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.204118 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.209800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.186461 Printed all double excitations greater than 0.072334 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= 0.971888 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418525 11.388657 2 0.971990 26.449194 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= 0.971990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418526 11.388659 2 0.971990 26.449192 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.089765832364009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7386 % Double Excitation Contribution (+/-): 0.2442 % / 1.0172 % ||T1||/||T2|| : 8.8474 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.981184 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031060 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.055913 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030981 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198735 Printed all double excitations greater than 0.022462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.4492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0307 % Double Excitation Contribution (+/-): 0.2840 % / 1.6853 % ||T1||/||T2|| : 7.0555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 8 | | 0.961791 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | (-) 89 | -0.031021 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.052697 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.033467 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.033633 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.030159 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.041262 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.198021 Printed all double excitations greater than 0.028066 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418526 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418859 11.397720 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418859 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418859 11.397723 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 -108.642897166486051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7680 % Double Excitation Contribution (+/-): 0.2388 % / 0.9931 % ||T1||/||T2|| : 8.9538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.981356 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.030443 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054867 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.030493 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.024789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022199 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 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= 1.188999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5608619010 15.2618286773 2 0.5700254979 15.5111828315 3 1.0953664803 29.8064381458 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.500893889495615 @@ 8 2 -108.491730292663220 @@ 8 3 -107.966389310228266 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9645 % Double Excitation Contribution : 2.0355 % ||T1||/||T2|| : 6.9375 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 | 6 | | 0.692207 | | 7 2 | 1 1 | 3 | | -0.692207 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006348 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006348 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006923 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007909 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006923 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007909 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013130 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009672 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010614 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.012953 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019779 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013692 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013205 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007970 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010860 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009520 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009520 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013205 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007970 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013130 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009672 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019779 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010614 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.012953 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013692 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010860 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008459 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008927 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008459 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008927 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009681 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009549 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007786 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009091 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022145 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015580 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022145 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012049 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008943 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008423 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015580 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007732 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005884 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006161 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010173 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009451 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009451 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010173 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020889 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020889 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011037 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009681 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009549 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007786 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009091 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015580 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015580 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022145 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022145 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012049 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008943 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008423 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005884 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007732 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006161 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010173 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010173 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009451 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009451 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020889 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020889 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011037 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.018023 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012576 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019515 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009672 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005837 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008923 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013692 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007495 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016213 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013074 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009689 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013130 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017571 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016759 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011245 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017170 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009933 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013130 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.018023 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009672 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005837 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013692 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011245 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009933 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017571 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016759 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012576 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008923 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007495 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016213 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009689 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019515 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017170 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.005707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3466 % Double Excitation Contribution : 3.6534 % ||T1||/||T2|| : 5.1353 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 | 6 | | 0.688006 | | 7 2 | 1 1 | 3 | | 0.688006 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.081351 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.039484 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.081351 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.039484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196313 Printed all double excitations greater than 0.038228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8064 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0137 % Double Excitation Contribution : 99.9863 % ||T1||/||T2|| : 0.0117 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 | 6 | | 0.008200 | | 7 2 | 1 1 | 3 | | -0.008200 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.679900 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.679900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.002340 Printed all double excitations greater than 0.199986 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= 1.095366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561088 15.267992 2 0.570362 15.520351 3 1.097949 29.876718 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= 1.097949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561083 15.267839 2 0.570354 15.520118 3 1.097880 29.874847 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -107.963875318931315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2678 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9674 % Double Excitation Contribution : 2.0326 % ||T1||/||T2|| : 6.9425 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 | 6 | | 0.692215 | | 7 2 | 1 1 | 3 | | -0.692215 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006344 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006344 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006921 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007911 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006921 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007911 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013122 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009666 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010618 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.012965 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019785 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013686 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013197 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007973 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010854 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009521 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009521 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013197 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007973 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013122 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009666 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019785 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010618 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.012965 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013686 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010854 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008459 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008931 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008459 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008931 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009673 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009545 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007767 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009088 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022132 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015572 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022132 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.012027 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008935 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008422 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015572 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007717 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005881 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006156 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010172 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009446 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009446 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010172 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020881 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020881 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011036 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009673 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009545 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007767 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009088 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015572 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015572 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022132 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022132 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.012027 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008935 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008422 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005881 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007717 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006156 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010172 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010172 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009446 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009446 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020881 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020881 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011036 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017966 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012539 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019490 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009666 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005839 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008915 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013686 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007482 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016196 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.013057 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009682 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013122 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017513 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016773 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.011191 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017148 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.009954 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013122 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017966 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009666 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005839 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013686 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.011191 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.009954 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017513 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016773 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012539 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008915 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007482 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016196 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009682 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019490 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017148 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.013057 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197957 Printed all double excitations greater than 0.005703 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5201 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3707 % Double Excitation Contribution : 3.6293 % ||T1||/||T2|| : 5.1530 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 | 6 | | 0.688085 | | 7 2 | 1 1 | 3 | | 0.688085 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080728 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.039417 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080728 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.039417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196337 Printed all double excitations greater than 0.038102 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.8748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0134 % Double Excitation Contribution : 99.9866 % ||T1||/||T2|| : 0.0116 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 | 6 | | 0.008075 | | 7 2 | 1 1 | 3 | | -0.008075 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.679866 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.679866 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.002313 Printed all double excitations greater than 0.199987 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= 0.570354 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562138 15.296557 2 0.571860 15.561106 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= 0.571860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562136 15.296491 2 0.571857 15.561013 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.489899062295720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9807 % Double Excitation Contribution : 2.0193 % ||T1||/||T2|| : 6.9659 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 | 6 | | 0.692234 | | 7 2 | 1 1 | 3 | | -0.692234 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006326 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006326 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006918 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007919 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006918 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007919 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013084 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009626 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010654 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013025 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019807 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013651 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013174 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007990 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010839 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009526 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009526 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013174 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007990 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013084 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009626 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019807 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010654 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013025 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013651 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010839 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008463 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008951 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008463 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008951 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009648 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009528 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007684 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009084 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022086 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015533 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022086 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011917 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008882 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008410 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015533 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007651 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005871 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006129 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010165 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009428 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009428 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010165 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020844 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020844 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011031 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009648 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009528 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007684 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009084 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015533 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015533 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022086 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022086 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011917 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008882 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008410 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005871 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007651 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006129 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010165 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010165 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009428 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009428 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020844 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020844 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011031 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017637 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012329 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019403 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009626 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005845 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008865 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013651 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007443 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016126 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012987 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009666 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013084 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017203 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016837 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010899 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017068 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010055 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013084 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017637 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009626 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005845 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013651 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010899 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010055 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017203 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016837 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012329 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008865 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007443 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016126 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009666 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019403 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017068 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.005684 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4738 % Double Excitation Contribution : 3.5262 % ||T1||/||T2|| : 5.2306 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 | 6 | | 0.688430 | | 7 2 | 1 1 | 3 | | 0.688430 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.078060 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.039119 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.078060 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.039119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.196442 Printed all double excitations greater than 0.037556 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562151 15.296912 Converged root to diff. -0.000015 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.499604589304468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2969 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9807 % Double Excitation Contribution : 2.0193 % ||T1||/||T2|| : 6.9659 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 | 6 | | 0.692234 | | 7 2 | 1 1 | 3 | | -0.692234 | +-----------------------------------------------------------------------------+ | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006326 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006326 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | 0.006918 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | -0.007919 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | -0.006918 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | 0.007919 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013084 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009626 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010654 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013025 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019807 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013651 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | 0.013174 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | -0.007990 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | -0.010839 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | 0.009526 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | -0.009526 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | -0.013174 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | 0.007990 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013084 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009626 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019807 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010654 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013025 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013651 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | 0.010839 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008463 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008951 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008463 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008951 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009648 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009528 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007684 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009084 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022086 | | 6 3 1 1 | 3 2 1 1 | 3 2 | 179 | -0.005764 | | 6 3 1 1 | 3 2 2 1 | 6 2 | 182 | -0.005764 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015533 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022086 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011917 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | -0.008882 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008410 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015533 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007651 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | -0.005871 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | 0.006129 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | 0.007246 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.010165 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006022 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009428 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009428 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | 0.007246 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.010165 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.020844 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.020844 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006022 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.011031 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009648 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009528 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007684 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009084 | | 7 2 1 1 | 2 2 2 1 | 5 2 | 376 | -0.005764 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015533 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015533 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022086 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022086 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011917 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | 0.008882 | | 5 2 3 1 | 1 2 1 1 | 8 2 | 379 | 0.005764 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008410 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | 0.005871 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007651 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | -0.006129 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | 0.007246 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.010165 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006022 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.010165 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009428 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009428 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | -0.007246 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.020844 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006022 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.020844 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.011031 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.017637 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.012329 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | 0.019403 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009626 | | 7 1 2 1 | 2 1 1 2 | 4 6 | 600 | 0.005845 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.008865 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013651 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | -0.007443 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | 0.016126 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | 0.012987 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.009666 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013084 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.017203 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.016837 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010899 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | 0.017068 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010055 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013084 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.017637 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009626 | | 8 3 1 3 | 1 1 1 1 | 1 13 | 660 | -0.005845 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013651 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010899 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010055 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.017203 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.016837 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.012329 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.008865 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | 0.007443 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | -0.016126 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.009666 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | -0.019403 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | -0.017068 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | -0.012987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.197970 Printed all double excitations greater than 0.005684 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 1.009913 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5218545316 14.2003841618 2 0.5513997339 15.0043500120 3 0.9344047875 25.4264476791 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.539901258888534 @@ 8 2 -108.510356056628964 @@ 8 3 -108.127351003059104 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2004 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4463 % Double Excitation Contribution (+/-): 0.1000 % / 0.4537 % ||T1||/||T2|| : 13.4016 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 | 6 | | 0.694563 | | 7 2 | 1 1 | 3 | | 0.694563 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003036 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003036 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003302 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003302 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003615 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004128 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003615 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004128 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004189 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003463 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005908 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005914 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007860 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003295 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003660 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006351 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004617 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003167 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004617 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003295 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003660 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004189 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007729 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005914 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003997 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007860 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003463 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005908 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003696 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006351 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004459 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004655 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004459 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004655 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004869 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004694 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003810 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004687 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011402 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003308 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003163 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003050 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005675 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003223 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006118 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004364 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003552 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004213 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007816 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004711 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003152 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002983 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004453 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003049 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003188 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004049 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004755 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003555 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004315 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005137 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003138 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007032 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003741 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003667 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004834 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011549 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003978 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005031 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010185 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005219 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003644 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004869 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004694 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003810 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004687 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003308 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003050 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007816 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005675 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003223 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011402 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006118 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004364 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003163 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003552 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004213 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003152 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004711 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002983 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004453 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003555 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005137 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003644 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004755 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004834 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011549 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003978 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005031 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004315 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003667 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003138 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007032 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010185 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003049 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003188 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004049 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003741 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005219 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004539 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008462 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005731 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009706 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004634 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003264 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004821 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004459 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006813 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003728 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003791 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005216 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008235 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006551 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005078 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004642 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006796 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.010038 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005982 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005387 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005773 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004790 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004634 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004642 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006796 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004539 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008462 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003264 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004821 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006813 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007729 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005387 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003997 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004790 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.010038 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005982 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005731 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004459 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003728 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003791 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005216 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008235 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005078 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003696 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009706 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003167 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005773 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006551 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.002976 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9256 % Double Excitation Contribution (+/-): 0.1274 % / 0.9471 % ||T1||/||T2|| : 9.5955 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 | 6 | | 0.695278 | | 7 2 | 1 1 | 3 | | -0.695278 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041545 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198923 Printed all double excitations greater than 0.020731 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2931 % Double Excitation Contribution (+/-): 0.4715 % / 98.2354 % ||T1||/||T2|| : 0.1145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.075296 | | 8 1 | 1 2 | 2 | | 0.085053 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.685100 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.685100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.022743 Printed all double excitations greater than 0.198703 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= 0.934405 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521986 14.203949 2 0.551635 15.010752 3 0.935939 25.468200 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= 0.935939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.521983 14.203892 2 0.551632 15.010663 3 0.935909 25.467386 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.125846550667916 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4471 % Double Excitation Contribution (+/-): 0.0998 % / 0.4531 % ||T1||/||T2|| : 13.4114 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 | 6 | | 0.694566 | | 7 2 | 1 1 | 3 | | 0.694566 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003036 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003036 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003301 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003301 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003615 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004128 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003615 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004128 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004187 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003463 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005912 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005908 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007861 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003295 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003660 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006347 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004616 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003166 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004616 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003295 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003660 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004187 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007704 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005908 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003992 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007861 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003463 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005912 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003694 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006347 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004460 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004657 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004460 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004657 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004866 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004692 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003802 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004685 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011396 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003303 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003163 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003049 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005672 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003222 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006108 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004361 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003551 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004213 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007812 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004708 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003152 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002981 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004453 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003048 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003189 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004048 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004753 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003554 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004307 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005137 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003134 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007027 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003739 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003666 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004814 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011532 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003977 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005027 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010179 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005219 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003642 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004866 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004692 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003802 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004685 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003303 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003049 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007812 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005672 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003222 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011396 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006108 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004361 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003163 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003551 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004213 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003152 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004708 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002981 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004453 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003554 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005137 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003642 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004753 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004814 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011532 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003977 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005027 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004307 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003666 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003134 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007027 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010179 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003048 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003189 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004048 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003739 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005219 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004522 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008447 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005724 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009701 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004629 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003262 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004817 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004456 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006810 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003725 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003786 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005215 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008231 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006545 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005077 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004640 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006793 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.010013 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005986 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005367 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005770 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004795 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004629 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004640 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006793 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004522 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008447 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003262 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004817 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006810 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007704 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005367 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003992 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004795 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.010013 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005986 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005724 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004456 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003725 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003786 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005215 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008231 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005077 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003694 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009701 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003166 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005770 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199446 Printed all double excitations greater than 0.002974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9307 % Double Excitation Contribution (+/-): 0.1271 % / 0.9421 % ||T1||/||T2|| : 9.6188 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 | 6 | | 0.695292 | | 7 2 | 1 1 | 3 | | -0.695292 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041305 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198928 Printed all double excitations greater than 0.020681 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4674 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2988 % Double Excitation Contribution (+/-): 0.4701 % / 98.2311 % ||T1||/||T2|| : 0.1147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.075504 | | 8 1 | 1 2 | 2 | | 0.085201 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.685069 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.685069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.022793 Printed all double excitations greater than 0.198697 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= 0.551632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522554 14.219417 2 0.552663 15.038727 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= 0.552663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522553 14.219387 2 0.552661 15.038681 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.509094419517268 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4506 % Double Excitation Contribution (+/-): 0.0990 % / 0.4504 % ||T1||/||T2|| : 13.4542 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 | 6 | | 0.694556 | | 7 2 | 1 1 | 3 | | 0.694556 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003040 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003040 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003296 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003296 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003614 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004130 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003614 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004130 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004181 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003468 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005925 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005897 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007863 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003289 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003665 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006331 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004616 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003169 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004616 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003289 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003665 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004181 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007619 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005897 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003966 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007863 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003468 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005925 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003675 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006331 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004460 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004663 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004460 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004663 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004860 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004686 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003775 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004684 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011375 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003286 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003159 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003049 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005661 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003220 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006072 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004344 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003549 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007796 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004683 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003145 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002971 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004457 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003047 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003192 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004047 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004745 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003552 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004285 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005133 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003121 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007005 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003734 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003661 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004747 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011441 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003958 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005007 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010162 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002971 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005215 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003639 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004860 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004686 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003775 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004684 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003286 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003049 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007796 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005661 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003220 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011375 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006072 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004344 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003159 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003549 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003145 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004683 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002971 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004457 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003552 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005133 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003639 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004745 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004747 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011441 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003958 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005007 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004285 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003661 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003121 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007005 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010162 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003047 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003192 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004047 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003734 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002971 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005215 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004439 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008351 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005672 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009666 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004607 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003261 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004802 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004442 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006798 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003710 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003771 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005196 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008207 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006519 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005073 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004636 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006778 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009914 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006005 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005285 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005748 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004815 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004607 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004636 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006778 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004439 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008351 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003261 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004802 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006798 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007619 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005285 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003966 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004815 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009914 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006005 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005672 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004442 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003710 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003771 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005196 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008207 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005073 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003675 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009666 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003169 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005748 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.002965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.0387 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9531 % Double Excitation Contribution (+/-): 0.1261 % / 0.9209 % ||T1||/||T2|| : 9.7221 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 | 6 | | 0.695352 | | 7 2 | 1 1 | 3 | | -0.695352 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040296 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020464 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.522553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.522585 14.220273 Converged root to diff. -0.000033 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.539170375409526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4506 % Double Excitation Contribution (+/-): 0.0990 % / 0.4504 % ||T1||/||T2|| : 13.4542 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 | 6 | | 0.694556 | | 7 2 | 1 1 | 3 | | 0.694556 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003040 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003040 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003296 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003296 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.003614 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.004130 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.003614 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.004130 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.004181 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.003468 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.005925 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005897 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.007863 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.003289 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | 0.003665 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.006331 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.004616 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003169 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.004616 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.003289 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | 0.003665 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.004181 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007619 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005897 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003966 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.007863 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.003468 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.005925 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | 0.003675 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.006331 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004460 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004663 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004460 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004663 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004860 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004686 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003775 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004684 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011375 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003286 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | 0.003159 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | 0.003049 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005661 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | 0.003220 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.006072 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | 0.004344 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003549 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004211 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007796 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004683 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | -0.003145 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (-) 255 | 0.002971 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.004457 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003047 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003461 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003192 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004047 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004745 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003552 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.004285 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.005133 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.003121 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.007005 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003734 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003661 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004747 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011441 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | 0.003958 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.005007 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010162 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.002971 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005215 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003639 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004860 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004686 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003775 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004684 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003286 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | 0.003049 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007796 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005661 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | 0.003220 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011375 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.006072 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | 0.004344 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | 0.003159 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003549 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004211 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | -0.003145 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004683 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (-) 463 | 0.002971 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.004457 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003552 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003461 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.005133 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003639 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004745 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004747 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011441 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | 0.003958 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.005007 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.004285 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003661 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.003121 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.007005 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010162 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003047 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003192 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004047 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003734 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.002971 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005215 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.004439 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.008351 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.005672 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.009666 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004607 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003261 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004802 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.004442 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006798 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | 0.003710 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | -0.003771 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005196 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008207 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.006519 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.005073 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004636 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006778 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.009914 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006005 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005285 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.005748 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004815 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004607 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004636 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006778 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.004439 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.008351 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003261 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004802 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006798 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007619 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005285 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003966 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004815 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.009914 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006005 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.005672 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.004442 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | 0.003710 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | -0.003771 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005196 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008207 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.005073 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | -0.003675 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.009666 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003169 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.005748 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.006519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.002965 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.7822595676 Total MP2 energy: -109.0420680192 Total CC2 energy: -109.0438404040 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9450670 | 25.71658 | 207418.238 | 96.52 | | ^1Ag | 2 | 0.9854716 | 26.81605 | 216286.011 | 95.50 | | ^1Ag | 3 | 1.0922628 | 29.72198 | 239723.964 | 98.06 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8583197 | 23.35607 | 188379.400 | 99.45 | | ^3Ag | 2 | 0.9597686 | 26.11663 | 210644.850 | 98.73 | | ^3Ag | 3 | 1.0125497 | 27.55288 | 222228.961 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5972303 | 16.25146 | 131076.910 | 95.63 | | ^1B3u | 2 | 0.9831424 | 26.75266 | 215774.809 | 96.55 | | ^1B3u | 3 | 1.0971721 | 29.85557 | 240801.439 | 97.97 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4891678 | 13.31093 | 107359.926 | 99.06 | | ^3B3u | 2 | 0.9565050 | 26.02782 | 209928.577 | 98.99 | | ^3B3u | 3 | 1.0628061 | 28.92043 | 233258.984 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5972303 | 16.25146 | 131076.910 | 95.63 | | ^1B2u | 2 | 0.9831424 | 26.75266 | 215774.809 | 96.55 | | ^1B2u | 3 | 1.0971721 | 29.85557 | 240801.439 | 97.97 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4891678 | 13.31093 | 107359.926 | 99.06 | | ^3B2u | 2 | 0.9565050 | 26.02782 | 209928.577 | 98.99 | | ^3B2u | 3 | 1.0628061 | 28.92043 | 233258.984 | 99.48 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0922626 | 29.72198 | 239723.935 | 97.85 | | ^1B1g | 2 | 1.0952567 | 29.80345 | 240381.053 | 98.01 | | ^1B1g | 3 | 1.7833387 | 48.52711 | 391397.590 | 71.80 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0679766 | 29.06112 | 234393.758 | 99.45 | | ^3B1g | 2 | 1.0960511 | 29.82507 | 240555.409 | 99.38 | | ^3B1g | 3 | 1.7898344 | 48.70387 | 392823.250 | 98.99 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5830962 | 15.86686 | 127974.829 | 98.24 | | ^1B1u | 2 | 0.7744585 | 21.07409 | 169973.995 | 97.83 | | ^1B1u | 3 | 0.8699600 | 23.67281 | 190934.142 | 96.15 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4849168 | 13.19526 | 106426.932 | 99.62 | | ^3B1u | 2 | 0.5285714 | 14.38316 | 116008.005 | 99.60 | | ^3B1u | 3 | 0.8136861 | 22.14152 | 178583.445 | 99.11 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4824370 | 13.12778 | 105882.681 | 96.50 | | ^1B2g | 2 | 1.0087600 | 27.44976 | 221397.235 | 97.04 | | ^1B2g | 3 | 1.0467704 | 28.48407 | 229739.547 | 96.23 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4215603 | 11.47124 | 92521.800 | 99.16 | | ^3B2g | 2 | 0.9860068 | 26.83061 | 216403.472 | 99.16 | | ^3B2g | 3 | 1.0323190 | 28.09083 | 226567.835 | 98.92 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4824370 | 13.12778 | 105882.681 | 96.50 | | ^1B3g | 2 | 1.0087600 | 27.44976 | 221397.235 | 97.04 | | ^1B3g | 3 | 1.0467704 | 28.48407 | 229739.547 | 96.23 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4215603 | 11.47124 | 92521.800 | 99.16 | | ^3B3g | 2 | 0.9860068 | 26.83061 | 216403.472 | 99.16 | | ^3B3g | 3 | 1.0323190 | 28.09083 | 226567.835 | 98.92 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5678606 | 15.45227 | 124631.000 | 98.60 | | ^1Au | 2 | 0.5830961 | 15.86685 | 127974.805 | 98.24 | | ^1Au | 3 | 1.3637841 | 37.11045 | 299316.000 | 95.73 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5285730 | 14.38320 | 116008.356 | 99.60 | | ^3Au | 2 | 0.5655192 | 15.38856 | 124117.119 | 99.45 | | ^3Au | 3 | 1.3429950 | 36.54475 | 294753.337 | 98.92 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.0987733655 2 ^1Ag -108.0583688190 3 ^1Ag -107.9515776447 1 ^3Ag -108.1855206934 2 ^3Ag -108.0840718372 3 ^3Ag -108.0312907440 1 ^1B3u -108.4466100540 2 ^1B3u -108.0606980277 3 ^1B3u -107.9466683068 1 ^3B3u -108.5546725837 2 ^3B3u -108.0873354192 3 ^3B3u -107.9810342623 1 ^1B2u -108.4466100540 2 ^1B2u -108.0606980277 3 ^1B2u -107.9466683068 1 ^3B2u -108.5546725837 2 ^3B2u -108.0873354192 3 ^3B2u -107.9810342623 1 ^1B1g -107.9515777797 2 ^1B1g -107.9485837263 3 ^1B1g -107.2605017489 1 ^3B1g -107.9758638533 2 ^3B1g -107.9477893028 3 ^3B1g -107.2540059674 1 ^1B1u -108.4607441729 2 ^1B1u -108.2693818893 3 ^1B1u -108.1738804354 1 ^3B1u -108.5589236163 2 ^3B1u -108.5152690381 3 ^3B1u -108.2301543505 1 ^1B2g -108.5614034095 2 ^1B2g -108.0350803671 3 ^1B2g -107.9970699965 1 ^3B2g -108.6222800598 2 ^3B2g -108.0578336263 3 ^3B2g -108.0115213813 1 ^1B3g -108.5614034095 2 ^1B3g -108.0350803671 3 ^1B3g -107.9970699965 1 ^3B3g -108.6222800598 2 ^3B3g -108.0578336263 3 ^3B3g -108.0115213813 1 ^1Au -108.4759797791 2 ^1Au -108.4607442841 3 ^1Au -107.6800563483 1 ^3Au -108.5152674359 2 ^3Au -108.4783211936 3 ^3Au -107.7008453703 Total SCF energy: -108.7822595676 Total RSTAR energy: -109.0438404040 Total CCSD energy: -109.0542698781 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9359357 | 25.46811 | 205414.148 | 92.95 | | ^1Ag | 2 | 0.9830629 | 26.75050 | 215757.364 | 91.51 | | ^1Ag | 3 | 1.0245913 | 27.88055 | 224871.804 | 23.32 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8543670 | 23.24851 | 187511.879 | 99.10 | | ^3Ag | 2 | 0.9577636 | 26.06207 | 210204.808 | 98.57 | | ^3Ag | 3 | 1.0141067 | 27.59525 | 222570.693 | 98.39 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5856886 | 15.93740 | 128543.798 | 91.85 | | ^1B3u | 2 | 0.9758380 | 26.55390 | 214171.679 | 94.10 | | ^1B3u | 3 | 1.0872190 | 29.58473 | 238616.989 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4849560 | 13.19632 | 106435.539 | 98.68 | | ^3B3u | 2 | 0.9491095 | 25.82658 | 208305.458 | 98.29 | | ^3B3u | 3 | 1.0490876 | 28.54713 | 230248.121 | 7.79 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5856886 | 15.93740 | 128543.798 | 91.85 | | ^1B2u | 2 | 0.9758380 | 26.55390 | 214171.679 | 94.10 | | ^1B2u | 3 | 1.0872190 | 29.58473 | 238616.989 | 95.03 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4849560 | 13.19632 | 106435.539 | 98.68 | | ^3B2u | 2 | 0.9491095 | 25.82658 | 208305.458 | 98.29 | | ^3B2u | 3 | 1.0490876 | 28.54713 | 230248.121 | 7.79 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9939551 | 27.04689 | 218147.922 | 0.42 | | ^1B1g | 2 | 1.0749600 | 29.25115 | 235926.446 | 94.57 | | ^1B1g | 3 | 1.0789578 | 29.35994 | 236803.874 | 95.33 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9646820 | 26.25033 | 211723.235 | 0.01 | | ^3B1g | 2 | 1.0539159 | 28.67851 | 231307.809 | 98.71 | | ^3B1g | 3 | 1.0784016 | 29.34480 | 236681.788 | 98.43 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5757957 | 15.66820 | 126372.556 | 96.90 | | ^1B1u | 2 | 0.7731080 | 21.03734 | 169677.594 | 96.76 | | ^1B1u | 3 | 0.8695753 | 23.66235 | 190849.707 | 94.84 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4773524 | 12.98942 | 104766.737 | 99.51 | | ^3B1u | 2 | 0.5240555 | 14.26028 | 115016.884 | 99.48 | | ^3B1u | 3 | 0.8103611 | 22.05105 | 177853.692 | 98.70 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4789509 | 13.03292 | 105117.581 | 94.80 | | ^1B2g | 2 | 0.9971706 | 27.13439 | 218853.659 | 94.71 | | ^1B2g | 3 | 1.0403577 | 28.30957 | 228332.113 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4193301 | 11.41055 | 92032.328 | 98.93 | | ^3B2g | 2 | 0.9769085 | 26.58303 | 214406.622 | 98.61 | | ^3B2g | 3 | 1.0215765 | 27.79851 | 224210.116 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4789509 | 13.03292 | 105117.581 | 94.80 | | ^1B3g | 2 | 0.9971706 | 27.13439 | 218853.659 | 94.71 | | ^1B3g | 3 | 1.0403577 | 28.30957 | 228332.113 | 93.29 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4193301 | 11.41055 | 92032.328 | 98.93 | | ^3B3g | 2 | 0.9769085 | 26.58303 | 214406.622 | 98.61 | | ^3B3g | 3 | 1.0215765 | 27.79851 | 224210.116 | 97.86 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5647756 | 15.36833 | 123953.911 | 98.07 | | ^1Au | 2 | 0.5757956 | 15.66820 | 126372.526 | 96.90 | | ^1Au | 3 | 1.1889994 | 32.35432 | 260955.195 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5240535 | 14.26022 | 115016.448 | 99.48 | | ^3Au | 2 | 0.5567147 | 15.14898 | 122184.746 | 99.09 | | ^3Au | 3 | 1.0099131 | 27.48113 | 221650.303 | 1.65 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.1183341442 2 ^1Ag -108.0712069837 3 ^1Ag -108.0296785408 1 ^3Ag -108.1999028868 2 ^3Ag -108.0965062929 3 ^3Ag -108.0401631724 1 ^1B3u -108.4685812324 2 ^1B3u -108.0784318962 3 ^1B3u -107.9670508671 1 ^3B3u -108.5693138744 2 ^3B3u -108.1051603655 3 ^3B3u -108.0051822380 1 ^1B2u -108.4685812324 2 ^1B2u -108.0784318962 3 ^1B2u -107.9670508671 1 ^3B2u -108.5693138744 2 ^3B2u -108.1051603655 3 ^3B2u -108.0051822380 1 ^1B1g -108.0603147995 2 ^1B1g -107.9793098834 3 ^1B1g -107.9753120285 1 ^3B1g -108.0895878319 2 ^3B1g -108.0003539452 3 ^3B1g -107.9758682921 1 ^1B1u -108.4784741388 2 ^1B1u -108.2811618663 3 ^1B1u -108.1846946203 1 ^3B1u -108.5769174962 2 ^3B1u -108.5302143917 3 ^3B1u -108.2439088226 1 ^1B2g -108.5753189334 2 ^1B2g -108.0570992284 3 ^1B2g -108.0139122118 1 ^3B2g -108.6349397315 2 ^3B2g -108.0773614184 3 ^3B2g -108.0326934123 1 ^1B3g -108.5753189334 2 ^1B3g -108.0570992284 3 ^1B3g -108.0139122118 1 ^3B3g -108.6349397315 2 ^3B3g -108.0773614184 3 ^3B3g -108.0326934123 1 ^1Au -108.4894942978 2 ^1Au -108.4784742784 3 ^1Au -107.8652705109 1 ^3Au -108.5302163780 2 ^3Au -108.4975552087 3 ^3Au -108.0443567806 Total SCF energy: -108.7822595676 Total RSTAR energy: -109.0542698781 Total CC3 energy: -109.0617557905 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9266172 | 25.21454 | 203368.973 | 70.57 | | ^1Ag | 2 | 0.9529399 | 25.93081 | 209146.141 | 59.01 | | ^1Ag | 3 | 0.9883540 | 26.89448 | 216918.618 | 89.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8533406 | 23.22058 | 187286.621 | 98.95 | | ^3Ag | 2 | 0.9580853 | 26.07083 | 210275.426 | 98.28 | | ^3Ag | 3 | 1.0122092 | 27.54361 | 222154.231 | 97.85 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5838601 | 15.88764 | 128142.471 | 89.77 | | ^1B3u | 2 | 0.9731302 | 26.48022 | 213577.396 | 90.30 | | ^1B3u | 3 | 1.0387566 | 28.26600 | 227980.717 | 10.51 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4851504 | 13.20161 | 106478.203 | 98.43 | | ^3B3u | 2 | 0.9439865 | 25.68718 | 207181.086 | 90.65 | | ^3B3u | 3 | 0.9676124 | 26.33007 | 212366.373 | 54.44 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5838601 | 15.88764 | 128142.471 | 89.77 | | ^1B2u | 2 | 0.9731302 | 26.48022 | 213577.396 | 90.30 | | ^1B2u | 3 | 1.0387566 | 28.26600 | 227980.717 | 10.51 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4851504 | 13.20161 | 106478.203 | 98.43 | | ^3B2u | 2 | 0.9439865 | 25.68718 | 207181.086 | 90.65 | | ^3B2u | 3 | 0.9676124 | 26.33007 | 212366.373 | 54.44 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9147508 | 24.89163 | 200764.584 | 0.31 | | ^1B1g | 2 | 1.0707186 | 29.13573 | 234995.566 | 92.94 | | ^1B1g | 3 | 1.0745970 | 29.24127 | 235846.780 | 93.99 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8838533 | 24.05087 | 193983.386 | 0.00 | | ^3B1g | 2 | 1.0485101 | 28.53141 | 230121.360 | 95.84 | | ^3B1g | 3 | 1.0727735 | 29.19165 | 235446.566 | 29.78 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5718565 | 15.56101 | 125508.002 | 96.47 | | ^1B1u | 2 | 0.7607971 | 20.70234 | 166975.671 | 96.23 | | ^1B1u | 3 | 0.8676161 | 23.60904 | 190419.727 | 93.74 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4768759 | 12.97645 | 104662.163 | 99.48 | | ^3B1u | 2 | 0.5225933 | 14.22049 | 114695.960 | 99.45 | | ^3B1u | 3 | 0.8084108 | 21.99798 | 177425.662 | 98.26 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4785586 | 13.02224 | 105031.466 | 93.89 | | ^1B2g | 2 | 0.9914611 | 26.97903 | 217600.554 | 93.25 | | ^1B2g | 3 | 1.0377686 | 28.23912 | 227763.879 | 88.18 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.4188586 | 11.39772 | 91928.841 | 98.77 | | ^3B2g | 2 | 0.9719900 | 26.44919 | 213327.136 | 98.03 | | ^3B2g | 3 | 1.0149975 | 27.61949 | 222766.194 | 86.92 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4785586 | 13.02224 | 105031.466 | 93.89 | | ^1B3g | 2 | 0.9914611 | 26.97903 | 217600.554 | 93.25 | | ^1B3g | 3 | 1.0377686 | 28.23912 | 227763.879 | 88.18 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.4188586 | 11.39772 | 91928.841 | 98.77 | | ^3B3g | 2 | 0.9719900 | 26.44919 | 213327.136 | 98.03 | | ^3B3g | 3 | 1.0149975 | 27.61949 | 222766.194 | 86.92 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5621512 | 15.29691 | 123377.927 | 97.98 | | ^1Au | 2 | 0.5718567 | 15.56101 | 125508.043 | 96.47 | | ^1Au | 3 | 1.0978805 | 29.87485 | 240956.910 | 0.01 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.5225854 | 14.22027 | 114694.240 | 99.45 | | ^3Au | 2 | 0.5526614 | 15.03868 | 121295.150 | 98.95 | | ^3Au | 3 | 0.9359092 | 25.46739 | 205408.334 | 1.30 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.1351385600 2 ^1Ag -108.1088158459 3 ^1Ag -108.0734018340 1 ^3Ag -108.2084151502 2 ^3Ag -108.1036704466 3 ^3Ag -108.0495466265 1 ^1B3u -108.4778957281 2 ^1B3u -108.0886255627 3 ^1B3u -108.0229992051 1 ^3B3u -108.5766053977 2 ^3B3u -108.1177692953 3 ^3B3u -108.0941433900 1 ^1B2u -108.4778957281 2 ^1B2u -108.0886255627 3 ^1B2u -108.0229992051 1 ^3B2u -108.5766053977 2 ^3B2u -108.1177692953 3 ^3B2u -108.0941433900 1 ^1B1g -108.1470050308 2 ^1B1g -107.9910371991 3 ^1B1g -107.9871587832 1 ^3B1g -108.1779024423 2 ^3B1g -108.0132457170 3 ^3B1g -107.9889822902 1 ^1B1u -108.4898992523 2 ^1B1u -108.3009586482 3 ^1B1u -108.1941396662 1 ^3B1u -108.5848798849 2 ^3B1u -108.5391625405 3 ^3B1u -108.2533449848 1 ^1B2g -108.5831972155 2 ^1B2g -108.0702947071 3 ^1B2g -108.0239871891 1 ^3B2g -108.6428971665 2 ^3B2g -108.0897658324 3 ^3B2g -108.0467583167 1 ^1B3g -108.5831972155 2 ^1B3g -108.0702947071 3 ^1B3g -108.0239871891 1 ^3B3g -108.6428971665 2 ^3B3g -108.0897658324 3 ^3B3g -108.0467583167 1 ^1Au -108.4996045893 2 ^1Au -108.4898990623 3 ^1Au -107.9638753189 1 ^3Au -108.5391703754 2 ^3Au -108.5090944195 3 ^3Au -108.1258465507 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1180.160 228.391 Date and time (Linux) : Wed Oct 9 09:10:01 2019 Host name : nazare020.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 19 minutes 40 seconds Total wall time used in DALTON: 3 minutes 48 seconds Date and time (Linux) : Wed Oct 9 09:10:01 2019 Host name : nazare020.cluster