************************************************************************ *************** 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 09:06:48 2019 Host name : nazare014.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ-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 1.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 0.90000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.9000000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.9000000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 0.952519 0.000000 Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 0.952519 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 6.352441 0.000000 1.000000 0.000000 IC 6.352441 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 79556.66 MHz ( 2.653724 cm-1) @ Nuclear repulsion energy : 27.222222222222 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.739570 -1.408941 -0.438186 Huckel EHT eigenvalues for symmetry : 2 -0.678470 Huckel EHT eigenvalues for symmetry : 3 -0.678470 Huckel EHT eigenvalues for symmetry : 5 -15.712937 -0.799365 -0.178601 Huckel EHT eigenvalues for symmetry : 6 -0.338930 Huckel EHT eigenvalues for symmetry : 7 -0.338930 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:06:49 2019 Host name : nazare014.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -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 -108.427117320 3.23D+00 -1.08D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.002294 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.865388717 5.50D-01 -4.38D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.983742 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.879953691 1.06D-01 -1.46D-02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990703 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.880793073 1.78D-02 -8.39D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990312 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.880818833 1.54D-03 -2.58D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990415 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.880819038 1.44D-04 -2.05D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990412 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.880819040 2.14D-05 -1.71D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990413 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 8 -108.880819040 1.43D-06 -5.16D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 1.990413 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 9 -108.880819040 2.32D-07 -2.27D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.880819039911 2.32D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.64452844 -1.57914930 -0.63691577 0.76357228 0.88710571 1.71569162 2.88087695 3.86495593 2 B3u -0.67958812 0.82265017 2.05606157 3 B2u -0.67958812 0.82265017 2.05606157 4 B1g 1.71569162 5 B1u -15.63515756 -0.72445033 0.62185007 1.31256831 1.81553008 2.40865720 3.83749571 4.41216342 6 B2g 0.25913574 1.09301025 3.16697195 7 B3g 0.25913574 1.09301025 3.16697195 8 Au 2.40865720 E(LUMO) : 0.25913574 au (symmetry 7) - E(HOMO) : -0.63691577 au (symmetry 1) ------------------------------------------ gap : 0.89605150 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.025 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.880819039911 @ Nuclear repulsion: 27.222222222222 @ Electronic energy: -136.103041262133 @ Final gradient norm: 0.000000231800 Date and time (Linux) : Wed Oct 9 09:06:49 2019 Host name : nazare014.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7067 -0.0294 -0.0043 -0.2183 -0.3404 -0.0000 0.3863 2 N :s 0.0044 0.6488 0.1984 -0.8164 -1.4710 -0.0000 0.8215 3 N :s -0.0002 -0.2185 0.2472 0.6813 1.9735 0.0000 -1.0933 4 N :pz -0.0032 -0.3711 0.6664 0.5070 -0.5491 0.0000 -0.3770 5 N :pz 0.0019 0.1448 -0.1114 -1.2805 0.5520 -0.0000 0.8676 6 N :dxx -0.0012 -0.0080 0.0051 -0.0297 -0.1049 -0.3142 0.4257 7 N :dyy -0.0012 -0.0080 0.0051 -0.0297 -0.1049 0.3142 0.4257 8 N :dzz -0.0002 0.0211 -0.0192 -0.0587 -0.1436 0.0000 -0.3526 Orbital 8 1 N :s 0.5017 2 N :s 3.0097 3 N :s -0.9937 4 N :pz -0.1497 5 N :pz 0.2152 6 N :dxx -0.4174 7 N :dyy -0.4174 8 N :dzz -0.7726 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6495 -0.8733 0.5216 2 N :px -0.0797 1.0194 -0.3422 3 N :dxz -0.0508 0.1002 0.6080 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6495 -0.8733 0.5216 2 N :py -0.0797 1.0194 -0.3422 3 N :dyz -0.0508 0.1002 0.6080 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6284 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7089 -0.0035 0.0139 0.4453 -0.5338 -0.0000 0.6380 2 N :s 0.0071 0.6054 -0.3315 1.4591 -2.3421 -0.0000 2.6047 3 N :s -0.0033 0.0699 -5.7971 -6.5041 9.4572 0.0000 1.6902 4 N :pz -0.0046 0.3559 -0.0477 0.8353 0.4237 -0.0000 -2.2374 5 N :pz 0.0024 -0.0293 3.3072 1.4906 -3.5072 -0.0000 -0.3959 6 N :dxx -0.0009 0.0034 0.0130 0.0353 -0.1956 -0.4127 -0.3571 7 N :dyy -0.0009 0.0034 0.0130 0.0353 -0.1956 0.4127 -0.3571 8 N :dzz 0.0003 -0.0076 -0.0483 0.2137 0.1788 0.0000 0.6418 Orbital 8 1 N :s -0.3710 2 N :s 0.2420 3 N :s 5.3946 4 N :pz 0.9365 5 N :pz -2.1013 6 N :dxx -0.6357 7 N :dyy -0.6357 8 N :dzz -0.7606 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.5957 1.0896 -0.7723 2 N :px 0.5618 -1.7647 -0.2054 3 N :dxz 0.0103 0.1399 1.2800 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.5957 1.0896 -0.7723 2 N :py 0.5618 -1.7647 -0.2054 3 N :dyz 0.0103 0.1399 1.2800 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.8255 Total CPU time used in SIRIUS : 0.05 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:06:49 2019 Host name : nazare014.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 -15.6445 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.6352 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 : -109.1528202373849581 Iter. 1: Coupled cluster CC2 energy : -109.1527741558617919 Iter. 2: Coupled cluster CC2 energy : -109.1550037421032613 Iter. 3: Coupled cluster CC2 energy : -109.1552151269006998 Iter. 4: Coupled cluster CC2 energy : -109.1552039832202894 Iter. 5: Coupled cluster CC2 energy : -109.1552042624705763 Iter. 6: Coupled cluster CC2 energy : -109.1552043407663888 Iter. 7: Coupled cluster CC2 energy : -109.1552043329931792 CC2 energy converged to within 0.10D-07 is -109.155204332993 Final 2-norm of the CC vector function: 2.07020654D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8808190399 Total MP2 energy: -109.1528202374 Total CC2 energy: -109.1552043330 +--------------------------------------------+ ! 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. 13 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9519350813 25.9034712396 2 0.9889807804 26.9115359918 3 1.0859331717 29.5497447613 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.203269251714048 @@ 1 2 -108.166223552591703 @@ 1 3 -108.069271161300335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.9035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8714 % Double Excitation Contribution : 4.1286 % ||T1||/||T2|| : 4.8189 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 | | -0.248891 | | 5 5 | 1 1 | 15 | | 0.908308 | +-----------------------------------------------------------------------------+ | 5 1 5 1 | 1 2 1 2 | 15 7 | 112 | -0.041096 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.087679 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.087674 | | 1 5 5 1 | 2 1 1 2 | 20 7 | 617 | -0.046106 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9519 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040638 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.9115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4907 % Double Excitation Contribution : 4.5093 % ||T1||/||T2|| : 4.6018 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 | | 0.917794 | | 5 5 | 1 1 | 15 | | 0.275851 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 7 6 | 27 | -0.046679 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.063827 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.063824 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | 0.091760 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | 0.091761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9724 Printed all single excitations greater than 0.195439 Printed all double excitations greater than 0.042470 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7982 % Double Excitation Contribution : 2.2018 % ||T1||/||T2|| : 6.6646 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 | | -0.700476 | | 3 3 | 1 1 | 13 | | 0.697960 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | -0.059846 | | 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.059608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9924 Printed all single excitations greater than 0.197786 Printed all double excitations greater than 0.029677 -------------------------- 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. 13 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8703571969 23.6836240841 2 0.9610547296 26.1516294939 3 1.0099578809 27.4823519323 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.284847136115332 @@ 1 2 -108.194149603396681 @@ 1 3 -108.145246452121796 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3751 % Double Excitation Contribution (+/-): 0.1736 % / 0.4513 % ||T1||/||T2|| : 12.6106 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 | | -0.452484 | | 1 1 | 2 2 | 7 | | 0.301816 | | 5 5 | 1 1 | 15 | | 0.821078 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.025630 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.025626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.1516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7218 % Double Excitation Contribution (+/-): 0.4208 % / 0.8574 % ||T1||/||T2|| : 8.7883 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 | | 0.836691 | | 1 1 | 2 2 | 7 | | 0.349659 | | 2 2 | 1 1 | 11 | | 0.200265 | | 3 3 | 1 1 | 13 | | 0.200265 | | 5 5 | 1 1 | 15 | | 0.276317 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.031900 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.031900 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.023716 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.023717 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.040225 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.040225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.198718 Printed all double excitations greater than 0.022612 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1037 % Double Excitation Contribution (+/-): 0.7088 % / 1.1875 % ||T1||/||T2|| : 7.1926 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 | | 0.283122 | | 1 1 | 2 2 | 7 | | -0.624085 | | 2 2 | 1 1 | 11 | | -0.387320 | | 3 3 | 1 1 | 13 | | -0.387314 | | 5 5 | 1 1 | 15 | | 0.450048 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.036876 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.042425 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.036876 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.042423 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.036328 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.036328 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9905 Printed all single excitations greater than 0.198095 Printed all double excitations greater than 0.027541 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5784700217 15.7409700133 2 0.9948074021 27.0700864339 3 1.0825906126 29.4587891019 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.576734311336182 @@ 2 2 -108.160396930876516 @@ 2 3 -108.072613720379366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0344 % Double Excitation Contribution : 4.9656 % ||T1||/||T2|| : 4.3747 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 | | 0.966039 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.044874 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.127628 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.100648 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194971 Printed all double excitations greater than 0.044567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1669 % Double Excitation Contribution : 3.8331 % ||T1||/||T2|| : 5.0089 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 | | 0.976717 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 4 4 1 1 | 8 4 | 47 | -0.040297 | | 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.042720 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.053391 | | 5 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.042328 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.079623 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.080479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196129 Printed all double excitations greater than 0.039156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0428 % Double Excitation Contribution : 1.9572 % ||T1||/||T2|| : 7.0777 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 | | 0.979645 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | 93 | -0.038147 | | 2 1 1 1 | 2 3 2 2 | 4 8 | 95 | -0.032480 | | 1 1 2 1 | 4 2 1 2 | 8 7 | 86 | 0.031028 | | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.053234 | | 6 5 1 1 | 1 5 1 2 | 1 11 | 502 | 0.036353 | | 6 5 1 1 | 1 5 2 2 | 4 11 | 505 | 0.034561 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027980 ******************************************************************************* -------------------------- 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. 5 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4710557665 12.8180794476 2 0.9690870726 26.3702006665 3 1.0451574232 28.4401802013 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.684148566453800 @@ 2 2 -108.186117260352859 @@ 2 3 -108.110046909841316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9493 % Double Excitation Contribution (+/-): 0.2720 % / 0.7787 % ||T1||/||T2|| : 9.7042 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 | | 0.983723 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.021365 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.032783 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.032844 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.045439 | | 2 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020520 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.3433 % / 0.7855 % ||T1||/||T2|| : 9.3590 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 | | 0.973293 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | -0.030838 | | 8 1 5 3 | 1 4 1 1 | 7 9 | (+) 323 | -0.026717 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.023224 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | -0.037806 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5018 % Double Excitation Contribution (+/-): 0.1154 % / 0.3827 % ||T1||/||T2|| : 14.1330 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 | | 0.966873 | | 1 2 | 2 1 | 6 | | 0.207480 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 2 | 2 8 | (-) 93 | 0.018447 | | 2 1 1 1 | 2 3 2 2 | 4 8 | (-) 95 | 0.015318 | | 6 1 5 1 | 3 2 1 2 | 13 7 | (-) 91 | 0.015202 | | 6 5 1 1 | 1 5 2 2 | 4 11 | (-) 505 | -0.014145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014116 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5784700217 15.7409700133 2 0.9948074021 27.0700864339 3 1.0825906126 29.4587891019 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.576734311336196 @@ 3 2 -108.160396930876516 @@ 3 3 -108.072613720379366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0344 % Double Excitation Contribution : 4.9656 % ||T1||/||T2|| : 4.3747 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 | | 0.966039 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | 0.044874 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.100648 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.127628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194971 Printed all double excitations greater than 0.044567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.0701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1669 % Double Excitation Contribution : 3.8331 % ||T1||/||T2|| : 5.0089 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 | | 0.976717 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 4 1 1 | 8 4 | 47 | -0.040297 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.053391 | | 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.042720 | | 8 1 2 5 | 1 3 1 1 | 7 21 | 658 | 0.042328 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.080479 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.079623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.196129 Printed all double excitations greater than 0.039156 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0428 % Double Excitation Contribution : 1.9572 % ||T1||/||T2|| : 7.0777 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 | | 0.979645 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 9 | 106 | 0.031028 | | 1 1 3 1 | 2 4 1 2 | 7 9 | 111 | -0.038147 | | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.053234 | | 7 1 5 1 | 1 4 1 2 | 11 9 | 115 | -0.032480 | | 5 5 3 1 | 2 6 1 2 | 9 12 | 525 | 0.034561 | | 5 5 3 1 | 5 6 1 2 | 12 12 | 528 | 0.036353 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.198033 Printed all double excitations greater than 0.027980 ******************************************************************************* -------------------------- 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. 6 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4710557665 12.8180794476 2 0.9690870726 26.3702006665 3 1.0451574232 28.4401802013 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.684148566453814 @@ 3 2 -108.186117260352859 @@ 3 3 -108.110046909841301 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9493 % Double Excitation Contribution (+/-): 0.2720 % / 0.7787 % ||T1||/||T2|| : 9.7042 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 | | 0.983723 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | -0.021365 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.045439 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.032783 | | 3 5 5 1 | 1 6 1 1 | 14 6 | (-) 440 | 0.020520 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.032844 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.198946 Printed all double excitations greater than 0.020501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8712 % Double Excitation Contribution (+/-): 0.3433 % / 0.7855 % ||T1||/||T2|| : 9.3590 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 | | 0.973293 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | -0.030838 | | 4 1 1 2 | 1 2 2 1 | 2 6 | (+) 297 | -0.026717 | | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.023224 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | -0.037977 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | -0.037806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.198868 Printed all double excitations greater than 0.021249 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5018 % Double Excitation Contribution (+/-): 0.1154 % / 0.3827 % ||T1||/||T2|| : 14.1330 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 | | 0.966873 | | 1 3 | 2 1 | 7 | | 0.207480 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 2 4 1 2 | 7 9 | (-) 111 | 0.018447 | | 1 1 3 1 | 4 4 1 2 | 9 9 | (-) 113 | 0.015202 | | 7 1 5 1 | 1 4 1 2 | 11 9 | (-) 115 | 0.015318 | | 5 5 3 1 | 2 6 1 2 | 9 12 | (-) 525 | -0.014145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.199501 Printed all double excitations greater than 0.014116 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 5 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 1.0859326521 29.5497306234 2 1.0888665093 29.6295649389 3 1.7555597256 47.7712101965 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.069271680856801 @@ 4 2 -108.066337823657832 @@ 4 3 -107.399644607404454 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 29.5497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5675 % Double Excitation Contribution : 2.4325 % ||T1||/||T2|| : 6.3332 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 | | 0.698402 | | 3 2 | 1 1 | 3 | | 0.698402 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.036936 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.044575 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | 0.036936 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.044575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.197552 Printed all double excitations greater than 0.031193 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7747 % Double Excitation Contribution : 2.2253 % ||T1||/||T2|| : 6.6285 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 | | -0.699164 | | 3 2 | 1 1 | 3 | | 0.699164 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.036991 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.039742 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.036991 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.039742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9917 Printed all single excitations greater than 0.197762 Printed all double excitations greater than 0.029835 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 47.7712 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7201 % Double Excitation Contribution : 65.2799 % ||T1||/||T2|| : 0.7293 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 | | -0.588595 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.800114 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.117848 Printed all double excitations greater than 0.161592 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 5 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 1.0621584678 28.9028021590 2 1.0894907308 29.6465508685 3 1.7921030053 48.7656034217 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.093045865200807 @@ 4 2 -108.065713602210892 @@ 4 3 -107.363101327667408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.9028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3952 % Double Excitation Contribution (+/-): 0.1174 % / 0.4873 % ||T1||/||T2|| : 12.8201 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 | | 0.704915 | | 3 2 | 1 1 | 3 | | 0.704915 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | (-) 616 | -0.015894 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | -0.019684 | | 8 7 1 3 | 1 3 1 1 | 1 18 | (-) 688 | -0.015894 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.019684 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9975 Printed all single excitations greater than 0.199394 Printed all double excitations greater than 0.015553 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 29.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3062 % Double Excitation Contribution (+/-): 0.1219 % / 0.5719 % ||T1||/||T2|| : 11.9642 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 | | 0.704621 | | 3 2 | 1 1 | 3 | | -0.704621 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.022501 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.022501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9970 Printed all single excitations greater than 0.199305 Printed all double excitations greater than 0.016659 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 48.7656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 16 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 0.5289126565 14.3924455084 2 0.7319756849 19.9180715936 3 0.8589125250 23.3721987197 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.626291676536638 @@ 5 2 -108.423228648115170 @@ 5 3 -108.296291808022460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2337 % Double Excitation Contribution : 1.7663 % ||T1||/||T2|| : 7.4575 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 | | -0.695320 | | 7 3 | 1 1 | 16 | | 0.695320 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.030063 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.029376 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.029376 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.030063 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.036259 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.027365 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.036259 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.027365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026581 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8852 % Double Excitation Contribution : 2.1148 % ||T1||/||T2|| : 6.8034 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 | | 0.677851 | | 7 3 | 1 1 | 16 | | 0.677851 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.029829 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.029829 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.038659 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.030291 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.038659 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.030291 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.197874 Printed all double excitations greater than 0.029084 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3722 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8782 % Double Excitation Contribution : 4.1218 % ||T1||/||T2|| : 4.8230 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 | | 0.971727 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.041740 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.051969 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | 0.041061 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.043580 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.085706 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.085706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9833 Printed all single excitations greater than 0.195835 Printed all double excitations greater than 0.040604 ******************************************************************************* -------------------------- 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. 13 Start vector guessed from diagonal ... selected element no. 16 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 0.4280915238 11.6489629317 2 0.4721694508 12.8483843384 3 0.8083437523 21.9961524183 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.727112809172397 @@ 5 2 -108.683034882174510 @@ 5 3 -108.346860580664455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.6490 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.6180 % Double Excitation Contribution (+/-): 0.1197 % / 0.2622 % ||T1||/||T2|| : 16.1493 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 | | 0.692969 | | 7 3 | 1 1 | 16 | | 0.692969 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003074 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003074 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003795 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004438 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.003795 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004438 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004183 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.004135 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.002726 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003619 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003377 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003602 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004504 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006604 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003199 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005412 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011466 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.003807 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009661 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003514 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | -0.003342 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005709 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003407 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.002516 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004183 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003619 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003199 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005412 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009661 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009495 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.004135 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011466 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.003807 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.002726 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003377 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003602 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.004504 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.006604 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.009960 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003876 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.003342 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003514 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (+) 351 | -0.002525 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004366 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004302 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004366 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.005709 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003407 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.002516 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004302 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004102 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003947 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002771 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004232 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002822 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005492 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.005492 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009045 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002787 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009045 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004706 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002524 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003300 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.002989 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005213 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003203 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003214 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002755 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.002946 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003940 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.002512 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004465 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.008296 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003345 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004478 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.006216 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003048 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.008296 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.002755 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002524 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003173 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007806 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003840 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004102 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003947 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.002771 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004232 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009045 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.002822 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.005492 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009045 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.002787 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004706 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.002524 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003300 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.002989 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.005492 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005213 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003214 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.008296 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002755 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004478 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.006216 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003048 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.002946 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.003940 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003345 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | 0.002512 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.004465 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.008296 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003203 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.002755 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007806 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002524 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.003173 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003840 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003619 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003619 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003876 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009495 | | 6 2 3 3 | 2 2 1 1 | 7 6 | (+) 902 | 0.002525 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.009960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.199618 Printed all double excitations greater than 0.002472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5987 % Double Excitation Contribution (+/-): 0.1011 % / 0.3002 % ||T1||/||T2|| : 15.7534 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 | | 0.696144 | | 7 3 | 1 1 | 16 | | -0.696144 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003002 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003002 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003626 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004602 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003626 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004602 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004250 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.011273 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003807 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.002996 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003890 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003513 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003698 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.004777 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.006526 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003608 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005604 | | 7 2 3 2 | 3 2 1 1 | 18 12 | (-) 271 | -0.002587 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011685 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.003813 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003595 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.011694 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004422 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005341 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.003771 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004250 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003890 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003608 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.005604 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.009013 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.005261 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.011273 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011685 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | 0.003813 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.002925 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.003807 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.002996 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003513 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003698 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.004777 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006526 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.002737 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.011694 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003661 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004422 | | 5 5 1 5 | 5 1 2 1 | 11 15 | (-) 333 | 0.002587 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003595 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.002925 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004319 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004087 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004319 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005341 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.003771 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004087 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004175 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004021 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.002862 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004290 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.002957 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.005357 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009105 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.002871 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.004801 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004899 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.002643 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003435 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.003037 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005297 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003187 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003230 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002589 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003457 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.002679 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004300 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.003795 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (+) 575 | 0.002698 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.004727 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003689 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.007999 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004012 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003168 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004406 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.007102 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003475 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.002552 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.002802 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002570 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.003186 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.003826 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003781 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004175 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004021 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.002862 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004290 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.004801 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.002957 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.005357 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.009105 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.002871 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.004899 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.002643 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003435 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.003037 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004012 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005297 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (+) 764 | -0.002793 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003457 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003230 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.003795 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.007999 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.002802 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.003826 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004406 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.007102 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003475 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.002552 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.002679 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004300 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003168 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (+) 783 | -0.002698 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.004727 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | 0.003187 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002589 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003689 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | -0.002570 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | 0.003186 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.003781 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004422 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.004869 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.002871 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.002738 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003849 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.004535 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004422 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.004869 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.002871 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.002738 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.009013 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003661 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.005261 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003849 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.004535 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.002737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.002534 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9685 % Double Excitation Contribution (+/-): 0.3242 % / 0.7073 % ||T1||/||T2|| : 9.7950 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 | | 0.959400 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.036717 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.036717 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.024036 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.024036 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9614 Printed all single excitations greater than 0.198966 Printed all double excitations greater than 0.020313 ******************************************************************************* -------------------------- 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 0.4448732997 12.1056182818 2 0.9791887048 26.6450800597 3 1.0761565264 29.2837087100 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.710331033333190 @@ 6 2 -108.176015628217826 @@ 6 3 -108.079047806590580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2830 % Double Excitation Contribution : 3.7170 % ||T1||/||T2|| : 5.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 2 | 4 | | 0.971602 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.049430 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.105875 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.083339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0461 % Double Excitation Contribution : 2.9539 % ||T1||/||T2|| : 5.7318 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 | | 0.981874 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.042482 | | 7 1 3 2 | 2 5 1 1 | 17 9 | 201 | -0.037771 | | 1 1 5 2 | 5 3 1 1 | 23 7 | 161 | 0.038406 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.048334 | | 5 1 2 1 | 5 4 1 2 | 11 9 | 430 | -0.048341 | | 8 1 3 1 | 1 4 1 2 | 13 9 | 432 | -0.045135 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.061523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.034374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6434 % Double Excitation Contribution : 4.3566 % ||T1||/||T2|| : 4.6855 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 | | 0.969514 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 2 1 | 7 8 | 168 | 0.050550 | | 6 1 2 2 | 2 5 1 1 | 14 9 | 198 | 0.087955 | | 1 1 5 2 | 3 3 1 1 | 21 7 | 159 | 0.087847 | | 5 6 1 5 | 5 2 1 1 | 5 12 | 258 | -0.047290 | | 1 6 5 5 | 2 1 1 1 | 20 11 | 250 | -0.046659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041745 ******************************************************************************* -------------------------- 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 0.3863824719 10.5140018962 2 0.9558618274 26.0103234357 3 1.0582978618 28.7977497268 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.768821861044074 @@ 6 2 -108.199342505641667 @@ 6 3 -108.096906471163095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0993 % Double Excitation Contribution (+/-): 0.2615 % / 0.6392 % ||T1||/||T2|| : 10.4891 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 | | 0.984496 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.028768 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.040180 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028682 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1732 % Double Excitation Contribution (+/-): 0.2226 % / 0.6042 % ||T1||/||T2|| : 10.9520 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 | | 0.975063 | +-----------------------------------------------------------------------------+ | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.023394 | | 5 1 2 1 | 5 4 1 2 | 11 9 | (-) 430 | 0.024938 | | 8 1 3 1 | 1 4 1 2 | 13 9 | (-) 432 | 0.021801 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.020050 | | 8 3 2 2 | 1 2 1 1 | 7 4 | (+) 651 | 0.021593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8186 % Double Excitation Contribution (+/-): 0.3319 % / 0.8495 % ||T1||/||T2|| : 9.1457 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 | | 0.959993 | | 6 1 | 2 2 | 5 | | -0.209813 | +-----------------------------------------------------------------------------+ | 6 1 2 2 | 2 5 1 1 | 14 9 | (+) 198 | 0.027967 | | 6 1 2 2 | 2 5 1 1 | 14 9 | (-) 198 | 0.039821 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (+) 159 | 0.031767 | | 1 1 5 2 | 3 3 1 1 | 21 7 | (-) 159 | 0.038701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021739 ******************************************************************************* -------------------------- 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 0.4448732997 12.1056182818 2 0.9791887048 26.6450800597 3 1.0761565264 29.2837087100 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.710331033333190 @@ 7 2 -108.176015628217826 @@ 7 3 -108.079047806590580 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.1056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2830 % Double Excitation Contribution : 3.7170 % ||T1||/||T2|| : 5.0895 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 2 | 4 | | 0.971602 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.049430 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.083339 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.105875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196248 Printed all double excitations greater than 0.038559 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.6451 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0461 % Double Excitation Contribution : 2.9539 % ||T1||/||T2|| : 5.7318 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 | | 0.981874 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 2 3 1 1 | 2 8 | 163 | -0.037771 | | 7 1 3 3 | 2 4 1 1 | 17 9 | 201 | 0.038406 | | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.042482 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.048334 | | 7 2 1 2 | 1 1 1 1 | 1 11 | 555 | -0.045135 | | 7 2 1 2 | 3 1 1 1 | 3 11 | 557 | -0.048341 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.061523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9896 Printed all single excitations greater than 0.197024 Printed all double excitations greater than 0.034374 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.2837 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6434 % Double Excitation Contribution : 4.3566 % ||T1||/||T2|| : 4.6855 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 | | 0.969514 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | 198 | 0.087847 | | 1 1 5 3 | 3 2 1 1 | 21 7 | 159 | 0.087955 | | 1 1 5 3 | 5 4 1 1 | 23 9 | 207 | 0.050550 | | 5 7 1 5 | 5 2 1 1 | 5 12 | 258 | -0.047290 | | 1 7 5 5 | 2 1 1 1 | 20 11 | 250 | -0.046659 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195595 Printed all double excitations greater than 0.041745 ******************************************************************************* -------------------------- 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 0.3863824719 10.5140018962 2 0.9558618274 26.0103234357 3 1.0582978618 28.7977497268 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.768821861044074 @@ 7 2 -108.199342505641667 @@ 7 3 -108.096906471163095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0993 % Double Excitation Contribution (+/-): 0.2615 % / 0.6392 % ||T1||/||T2|| : 10.4891 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 | | 0.984496 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028682 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.040180 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.028768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199097 Printed all double excitations greater than 0.018981 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0103 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1732 % Double Excitation Contribution (+/-): 0.2226 % / 0.6042 % ||T1||/||T2|| : 10.9520 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 | | 0.975063 | +-----------------------------------------------------------------------------+ | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.023394 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (+) 555 | -0.021593 | | 7 2 1 2 | 1 1 1 1 | 1 11 | (-) 555 | 0.021801 | | 7 2 1 2 | 3 1 1 1 | 3 11 | (-) 557 | 0.024938 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.020050 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.199171 Printed all double excitations greater than 0.018186 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.7977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8186 % Double Excitation Contribution (+/-): 0.3319 % / 0.8495 % ||T1||/||T2|| : 9.1457 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 | | 0.959993 | | 7 1 | 2 2 | 5 | | -0.209813 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 4 1 1 | 14 9 | (+) 198 | 0.031767 | | 6 1 2 3 | 2 4 1 1 | 14 9 | (-) 198 | 0.038701 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (+) 159 | 0.027967 | | 1 1 5 3 | 3 2 1 1 | 21 7 | (-) 159 | 0.039821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198815 Printed all double excitations greater than 0.021739 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 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 0.5119945819 13.9320812817 2 0.5289125401 14.3924423419 3 1.3238715283 36.0243768000 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.643209751087610 @@ 8 2 -108.626291792900929 @@ 8 3 -107.831332804736164 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9321 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5952 % Double Excitation Contribution : 1.4048 % ||T1||/||T2|| : 8.3777 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 | | 0.695106 | | 7 2 | 1 1 | 3 | | -0.695106 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.005909 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.005909 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007144 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.009230 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007144 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.009230 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.009799 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.005542 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.010935 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014761 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007516 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.019220 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.009138 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.011102 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007979 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.010144 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008972 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008973 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.011101 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007979 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.009798 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.005541 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007515 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.019223 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.010936 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014759 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.009139 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.010144 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008154 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008662 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008153 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008661 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.008499 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.008220 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.005936 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.008864 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.018959 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | 0.005012 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.011558 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.018959 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010243 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.005492 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.006252 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.011559 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006984 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.007456 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.005574 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.004919 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.007980 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.007980 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006984 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.007456 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.017012 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.017012 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.005575 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.007803 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | -0.004919 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.008500 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.008219 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.005936 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.008863 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | -0.005013 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.011559 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.011558 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.018959 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.018959 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010242 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.005493 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.006252 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006985 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.007456 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.005574 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.007456 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | 0.004919 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.007980 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.007980 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006985 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.017012 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.005575 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.004919 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.017012 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.007803 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.011658 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.007972 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016627 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.005542 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.006125 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009139 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007605 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.013277 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010978 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.007583 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005163 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.009798 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.014287 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.011271 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.010867 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.004899 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.015669 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.006810 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.009798 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.011658 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.005541 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009138 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.010867 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.006808 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.014288 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.004899 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.011270 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.007972 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.006124 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007606 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.013277 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.007583 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005163 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016627 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.015670 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198590 Printed all double excitations greater than 0.004741 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2336 % Double Excitation Contribution : 1.7664 % ||T1||/||T2|| : 7.4574 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 | | 0.695320 | | 7 2 | 1 1 | 3 | | 0.695320 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.036267 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.027362 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.036268 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.027362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198226 Printed all double excitations greater than 0.026581 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.0244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4411 % Double Excitation Contribution : 4.5589 % ||T1||/||T2|| : 4.5755 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 | | 0.685625 | | 7 2 | 2 1 | 4 | | 0.685928 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.052803 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.063545 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.063566 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.052783 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.046866 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.054756 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | 0.054737 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | 0.046846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195388 Printed all double excitations greater than 0.042703 ******************************************************************************* -------------------------- 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. 3 Start vector guessed from diagonal ... selected element no. 6 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 0.4721705782 12.8484150155 2 0.5094118999 13.8618029305 3 1.3053137195 35.5193931350 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.683033754814673 @@ 8 2 -108.645792433048442 @@ 8 3 -107.849890613524806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8484 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5987 % Double Excitation Contribution (+/-): 0.1011 % / 0.3002 % ||T1||/||T2|| : 15.7544 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 | | 0.696135 | | 7 2 | 1 1 | 3 | | 0.696154 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003002 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003001 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003626 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004602 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003626 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004602 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003893 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.005002 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006814 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.005742 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008271 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003764 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003684 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.005342 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003662 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004334 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003763 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003684 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003893 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.009012 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.005744 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.005261 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008271 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.005001 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006813 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.002735 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.005343 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004088 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004319 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004087 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004319 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004175 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004021 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.002861 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004290 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009105 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.002956 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.004800 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.002871 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004894 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.002641 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003435 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003036 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.005357 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005298 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.003187 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003230 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.002802 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.003828 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004012 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.003458 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.002678 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004299 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.003796 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (+) 276 | 0.002698 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.004727 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003850 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003168 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004404 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.007101 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003474 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.002552 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.007999 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002588 | | 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.002569 | | 5 7 2 5 | 3 3 1 1 | 9 13 | (+) 350 | -0.003187 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003781 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003688 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004176 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004022 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.002861 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004290 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.002956 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.005356 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.004801 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.002871 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009105 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004897 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.002642 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003435 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003036 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005298 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (+) 467 | -0.002794 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.003458 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003230 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.003796 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002588 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003688 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004011 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004406 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.007103 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003474 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.002552 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.002678 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004299 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003168 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (+) 484 | 0.002698 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.004727 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.007999 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.003188 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.002802 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.003828 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003850 | | 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.002570 | | 5 6 3 5 | 1 3 1 1 | 8 13 | (+) 544 | -0.003187 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003781 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003607 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.005602 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003804 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.008172 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004248 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.002870 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.002738 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.002995 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.004535 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003512 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003697 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.004776 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.006525 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.005340 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003771 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004422 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004870 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007514 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.004106 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.005107 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006107 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003352 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004248 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004421 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004869 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003609 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.005604 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.002869 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.002738 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.004535 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.009011 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.005108 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.005260 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003352 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007515 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.004106 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003807 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.002996 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003512 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003698 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.004776 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.006525 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003771 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.002737 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.008172 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003662 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006107 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.005340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199598 Printed all double excitations greater than 0.002534 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4507 % Double Excitation Contribution (+/-): 0.1261 % / 0.4233 % ||T1||/||T2|| : 13.4550 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 | | 0.698041 | | 7 2 | 1 1 | 3 | | -0.698004 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.017816 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.017815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.199450 Printed all double excitations greater than 0.014823 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 35.5194 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8663 % Double Excitation Contribution (+/-): 0.1880 % / 0.9457 % ||T1||/||T2|| : 9.3385 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 | | 0.694202 | | 7 2 | 2 1 | 4 | | 0.694177 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.021498 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.026852 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.026851 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.021499 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.022385 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.022389 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198863 Printed all double excitations greater than 0.021295 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 : -109.1552043329931792 Iter. 1: Coupled cluster CCSD energy : -109.1569602623723654 Iter. 2: Coupled cluster CCSD energy : -109.1628297815061899 Iter. 3: Coupled cluster CCSD energy : -109.1630990649929913 Iter. 4: Coupled cluster CCSD energy : -109.1632834144715503 Iter. 5: Coupled cluster CCSD energy : -109.1633059549050841 Iter. 6: Coupled cluster CCSD energy : -109.1633070789524993 Iter. 7: Coupled cluster CCSD energy : -109.1633077297735497 Iter. 8: Coupled cluster CCSD energy : -109.1633077213486871 CCSD energy converged to within 0.10D-07 is -109.163307721349 Final 2-norm of the CC vector function: 2.29917258D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8808190399 Total RSTAR energy: -109.1552043330 Total CCSD energy: -109.1633077213 +--------------------------------------------+ ! 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 0.9362225947 25.4759127310 2 0.9380407810 25.5253880968 3 0.9671527925 26.3175662262 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.227085126628992 @@ 1 2 -108.225266940335473 @@ 1 3 -108.196154928856487 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.4759 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.1752 % Double Excitation Contribution : 19.8248 % ||T1||/||T2|| : 2.0110 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 | | -0.240603 | | 5 5 | 1 1 | 15 | | 0.824253 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.144897 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.144872 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.093335 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.093334 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.198268 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.198225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9356 Printed all single excitations greater than 0.179081 Printed all double excitations greater than 0.089050 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7159 % Double Excitation Contribution : 99.2841 % ||T1||/||T2|| : 0.0849 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.073237 | | 5 5 | 4 1 | 18 | | -0.041173 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.336114 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.336082 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.586004 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.585959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.016922 Printed all double excitations greater than 0.199283 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.3176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.3824 % Double Excitation Contribution : 45.6176 % ||T1||/||T2|| : 1.0918 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 | | 0.589341 | | 2 2 | 1 1 | 11 | | 0.205954 | | 3 3 | 1 1 | 13 | | 0.205955 | | 5 5 | 1 1 | 15 | | -0.315631 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.200673 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.200666 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.384952 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.384948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.147489 Printed all double excitations greater than 0.135082 -------------------------- 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 0.8658942453 23.5621809951 2 0.9591160486 26.0988752999 3 1.0122984782 27.5460428267 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.297413476009922 @@ 1 2 -108.204191672766342 @@ 1 3 -108.151009243102024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9661 % Double Excitation Contribution (+/-): 0.1335 % / 0.9005 % ||T1||/||T2|| : 9.7835 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 | | -0.464394 | | 1 1 | 2 2 | 7 | | 0.313171 | | 5 5 | 1 1 | 15 | | 0.808437 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.029406 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.029406 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.031545 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.031545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020337 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5726 % Double Excitation Contribution (+/-): 0.3126 % / 1.1148 % ||T1||/||T2|| : 8.3101 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 | | 0.802235 | | 1 1 | 2 2 | 7 | | 0.420738 | | 2 2 | 1 1 | 11 | | 0.219774 | | 3 3 | 1 1 | 13 | | 0.219773 | | 5 5 | 1 1 | 15 | | 0.242421 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.024798 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.024798 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.042380 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.042380 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9903 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023895 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2380 % Double Excitation Contribution (+/-): 0.5254 % / 1.2366 % ||T1||/||T2|| : 7.4668 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 | | 0.336706 | | 1 1 | 2 2 | 7 | | -0.375401 | | 2 2 | 1 1 | 11 | | -0.521624 | | 3 3 | 1 1 | 13 | | -0.521623 | | 5 5 | 1 1 | 15 | | 0.420323 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.027425 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.035635 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.027425 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.035635 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.029313 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.026861 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.026860 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.198230 Printed all double excitations greater than 0.026548 ******************************************************************************* -------------------------- 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 0.5650876958 15.3768184037 2 0.9849708372 26.8024198869 3 1.0391277486 28.2761044116 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.598220025514422 @@ 2 2 -108.178336884139952 @@ 2 3 -108.124179972705591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3342 % Double Excitation Contribution : 9.6658 % ||T1||/||T2|| : 3.0571 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 | | 0.941349 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.209252 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.124172 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.084250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190089 Printed all double excitations greater than 0.062180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5081 % Double Excitation Contribution : 11.4919 % ||T1||/||T2|| : 2.7752 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 | | 0.935154 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.069930 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.182050 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.088935 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.073704 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.083347 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.136875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.188157 Printed all double excitations greater than 0.067799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1011 % Double Excitation Contribution : 83.8989 % ||T1||/||T2|| : 0.4381 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 | | -0.230274 | | 2 1 | 1 2 | 3 | | 0.277418 | | 6 5 | 1 1 | 11 | | 0.171291 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.564240 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.184594 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.642158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.080252 Printed all double excitations greater than 0.183193 ******************************************************************************* -------------------------- 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 0.4662355892 12.6869157496 2 0.9452437265 25.7213902128 3 0.9715146550 26.4362585416 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.697072132166525 @@ 2 2 -108.218063994885853 @@ 2 3 -108.191793066391455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5139 % Double Excitation Contribution (+/-): 0.2162 % / 1.2699 % ||T1||/||T2|| : 8.1419 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 | | 0.981143 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.036281 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.032388 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.064448 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.030340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4703 % Double Excitation Contribution (+/-): 5.5632 % / 28.9665 % ||T1||/||T2|| : 1.3770 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 | | 0.797234 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.351357 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.224191 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.360214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.161827 Printed all double excitations greater than 0.117524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5692 % Double Excitation Contribution (+/-): 2.9709 % / 10.4599 % ||T1||/||T2|| : 2.5388 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 | | 0.906474 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.174311 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.158398 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.240037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.186085 Printed all double excitations greater than 0.073296 ******************************************************************************* -------------------------- 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 0.5650876958 15.3768184037 2 0.9849708372 26.8024198869 3 1.0391277486 28.2761044116 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.598220025514422 @@ 3 2 -108.178336884139952 @@ 3 3 -108.124179972705591 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.3768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3342 % Double Excitation Contribution : 9.6658 % ||T1||/||T2|| : 3.0571 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 | | 0.941349 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.124172 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.209252 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.084250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.190089 Printed all double excitations greater than 0.062180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5081 % Double Excitation Contribution : 11.4919 % ||T1||/||T2|| : 2.7752 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 | | 0.935154 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 6 1 1 | 1 6 | 427 | -0.069930 | | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.088935 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.182050 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.083347 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.073704 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.136875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.188157 Printed all double excitations greater than 0.067799 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.2761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1011 % Double Excitation Contribution : 83.8989 % ||T1||/||T2|| : 0.4381 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 | | -0.230274 | | 3 1 | 1 2 | 3 | | 0.277418 | | 7 5 | 1 1 | 11 | | 0.171291 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.564240 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.642158 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.184594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9613 Printed all single excitations greater than 0.080252 Printed all double excitations greater than 0.183193 ******************************************************************************* -------------------------- 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 0.4662355892 12.6869157496 2 0.9452437265 25.7213902128 3 0.9715146550 26.4362585416 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.697072132166525 @@ 3 2 -108.218063994885853 @@ 3 3 -108.191793066391455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6869 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5139 % Double Excitation Contribution (+/-): 0.2162 % / 1.2699 % ||T1||/||T2|| : 8.1419 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 | | 0.981143 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.064448 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.036281 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.032388 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.030340 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198508 Printed all double excitations greater than 0.024381 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7214 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.4703 % Double Excitation Contribution (+/-): 5.5632 % / 28.9665 % ||T1||/||T2|| : 1.3770 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 | | 0.797234 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.351357 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.224191 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.360214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.161827 Printed all double excitations greater than 0.117524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.4363 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5692 % Double Excitation Contribution (+/-): 2.9709 % / 10.4599 % ||T1||/||T2|| : 2.5388 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 | | 0.906474 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.174311 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.158398 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.240037 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.186085 Printed all double excitations greater than 0.073296 ******************************************************************************* -------------------------- 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 0.9380407485 25.5253872119 2 1.0608372530 28.8668500765 3 1.0678957539 29.0589216561 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.225266972853703 @@ 4 2 -108.102470468315744 @@ 4 3 -108.095411967428731 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 25.5254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3739 % Double Excitation Contribution : 99.6261 % ||T1||/||T2|| : 0.0613 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.052925 | | 8 5 | 1 1 | 7 | | 0.029751 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.485812 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.847013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.012229 Printed all double excitations greater than 0.199626 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.8669 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.9864 % Double Excitation Contribution : 11.0136 % ||T1||/||T2|| : 2.8425 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 | | 0.666618 | | 3 2 | 1 1 | 3 | | 0.666618 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.101407 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.075892 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.128682 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.128682 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.101407 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.075892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.188665 Printed all double excitations greater than 0.066373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 29.0589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6144 % Double Excitation Contribution : 7.3856 % ||T1||/||T2|| : 3.5412 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 | | -0.680297 | | 3 2 | 1 1 | 3 | | 0.680297 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.080969 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.060290 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.080969 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.080969 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.080969 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.060290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.192473 Printed all double excitations greater than 0.054353 ******************************************************************************* -------------------------- 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 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.9085402456 24.7226376930 2 1.0191269156 27.7318540592 3 1.0480894194 28.5199638785 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.254767475756054 @@ 4 2 -108.144180805745577 @@ 4 3 -108.115218301918333 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.7226 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0014 % Double Excitation Contribution (+/-): 0.5835 % / 99.4151 % ||T1||/||T2|| : 0.0037 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.002513 | | 2 3 | 2 1 | 6 | | 0.000779 | | 3 2 | 1 1 | 3 | | -0.002513 | | 3 2 | 2 1 | 4 | | -0.000779 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.478583 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.848368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.000744 Printed all double excitations greater than 0.199999 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.7319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.5463 % Double Excitation Contribution (+/-): 0.1143 % / 72.3394 % ||T1||/||T2|| : 0.6166 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 | | 0.370645 | | 3 2 | 1 1 | 3 | | 0.370645 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.373789 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.437587 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.437587 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.373789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.104969 Printed all double excitations greater than 0.170239 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0409 % Double Excitation Contribution (+/-): 0.1363 % / 3.8228 % ||T1||/||T2|| : 4.9252 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 | | 0.692863 | | 3 2 | 1 1 | 3 | | 0.692863 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.105668 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.051115 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.051115 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.105668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.196001 Printed all double excitations greater than 0.039795 ******************************************************************************* -------------------------- 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 0.5207698431 14.1708682865 2 0.7318072341 19.9134878156 3 0.8597059700 23.3937894574 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.642537878212210 @@ 5 2 -108.431500487215914 @@ 5 3 -108.303601751342569 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8816 % Double Excitation Contribution : 3.1184 % ||T1||/||T2|| : 5.5738 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 | | -0.690195 | | 7 3 | 1 1 | 16 | | 0.690195 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.035464 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.036824 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.036824 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | 0.035464 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.066368 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.038965 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.066368 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.038965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035318 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.9135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9008 % Double Excitation Contribution : 3.0992 % ||T1||/||T2|| : 5.5917 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 | | 0.672130 | | 7 3 | 1 1 | 16 | | 0.672130 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.061485 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.041017 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.061485 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9563 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035209 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5474 % Double Excitation Contribution : 5.4526 % ||T1||/||T2|| : 4.1641 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 | | 0.960256 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.053023 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.070380 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.056582 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.085662 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.085662 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.048003 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.048003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.194471 Printed all double excitations greater than 0.046701 ******************************************************************************* -------------------------- 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 0.4187681517 11.3952610721 2 0.4665142266 12.6944978597 3 0.8049703460 21.9043573616 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.744539569600590 @@ 5 2 -108.696793494738301 @@ 5 3 -108.358337375384878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3953 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5132 % Double Excitation Contribution (+/-): 0.1236 % / 0.3632 % ||T1||/||T2|| : 14.2977 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 | | 0.692320 | | 7 3 | 1 1 | 16 | | 0.692320 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003426 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003426 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004059 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004611 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004059 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003306 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003306 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004611 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004005 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003244 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003668 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003288 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003758 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005328 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008115 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.002952 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.005733 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010639 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.008215 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003163 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006655 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004401 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004005 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003668 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.002952 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.005733 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.008215 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010073 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.010639 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003244 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003288 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003758 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005328 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008115 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.009994 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003809 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003163 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004790 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004996 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004790 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006655 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004401 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004996 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004450 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004539 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003220 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004918 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003165 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002945 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007493 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003093 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007493 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.010863 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003258 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.010863 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005686 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003601 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002945 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003242 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004075 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003048 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004239 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.002940 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002849 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005181 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003137 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003263 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003095 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003672 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004571 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006253 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010433 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003704 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003260 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.010625 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003640 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004495 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010433 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003095 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002982 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007869 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005205 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004450 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004539 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003220 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004918 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.010863 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003165 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002945 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002945 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.002940 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007493 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003093 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.010863 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003258 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.005686 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003601 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003242 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004075 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007493 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004239 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003048 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002849 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005181 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003263 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010433 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003095 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003260 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.010625 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003640 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004495 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003672 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004571 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003704 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006253 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010433 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003137 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003095 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007869 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002982 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005205 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003668 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003668 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003809 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010073 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.009994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.199513 Printed all double excitations greater than 0.002791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4845 % Double Excitation Contribution (+/-): 0.0886 % / 0.4268 % ||T1||/||T2|| : 13.8923 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 | | 0.695484 | | 7 3 | 1 1 | 16 | | -0.695484 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003552 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003552 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004009 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004665 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.004009 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003119 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003119 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004665 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004330 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.013089 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004291 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003565 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003866 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003514 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003523 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005149 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008055 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003048 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006529 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.010571 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003089 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013069 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004747 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006192 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004719 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004330 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003866 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003048 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.006529 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.006363 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.003772 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.013089 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.010571 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003424 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004291 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003565 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003514 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003523 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005149 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008055 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003332 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013069 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003000 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004747 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003089 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003424 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004610 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004809 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004610 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006192 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004719 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004809 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004581 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004628 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003292 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004893 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003203 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002998 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007472 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003119 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011091 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003321 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005037 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005660 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003807 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003558 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004187 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003059 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004242 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003148 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005078 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002954 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003180 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002945 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004051 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003216 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004794 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004622 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006409 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003686 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010217 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004927 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003406 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003677 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011249 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003736 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004616 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003315 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004105 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005117 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004581 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004628 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003292 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004893 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005037 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003203 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.002998 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003148 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007472 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003119 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011091 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003321 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005660 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003807 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003558 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004187 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004242 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003059 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004927 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005078 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004051 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003180 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004622 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010217 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003315 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004105 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.003677 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.011249 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003736 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004616 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003216 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.004794 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003406 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006409 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | 0.002954 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002945 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003686 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005117 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004601 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006526 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003244 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004441 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003638 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003849 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006693 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003414 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004601 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006526 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003244 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004441 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.006363 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003638 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003000 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.003772 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003849 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006693 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003332 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.002872 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.9044 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4051 % Double Excitation Contribution (+/-): 0.2332 % / 1.3617 % ||T1||/||T2|| : 7.8549 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 | | 0.952611 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.037910 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.037910 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.040291 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.027211 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.040291 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.027211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.198399 Printed all double excitations greater than 0.025258 ******************************************************************************* -------------------------- 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 0.4418749536 12.0240291350 2 0.9661124532 26.2892571533 3 1.0607227681 28.8637347820 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.721432767754891 @@ 6 2 -108.197195268177509 @@ 6 3 -108.102584953285628 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5675 % Double Excitation Contribution : 5.4325 % ||T1||/||T2|| : 4.1722 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 | | 0.962937 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | 0.047714 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.144770 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.091408 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.052061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194492 Printed all double excitations greater than 0.046616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1639 % Double Excitation Contribution : 5.8361 % ||T1||/||T2|| : 4.0168 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 | | 0.964426 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.049413 | | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.050652 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.078160 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.055482 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.051315 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.080489 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.070539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4133 % Double Excitation Contribution : 24.5867 % ||T1||/||T2|| : 1.7514 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 | | 0.780705 | | 6 1 | 1 1 | 1 | | 0.336971 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.327838 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.247932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.173682 Printed all double excitations greater than 0.099170 ******************************************************************************* -------------------------- 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 0.3840891983 10.4515987459 2 0.9445319742 25.7020224489 3 1.0277243784 27.9658029227 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.779218523045202 @@ 6 2 -108.218775747134771 @@ 6 3 -108.135583342944400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8780 % Double Excitation Contribution (+/-): 0.2177 % / 0.9044 % ||T1||/||T2|| : 9.3874 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 | | 0.982913 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.029929 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.051413 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028369 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3751 % Double Excitation Contribution (+/-): 0.2218 % / 1.4031 % ||T1||/||T2|| : 7.7809 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 | | 0.975561 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.046945 | | 6 1 1 1 | 3 4 2 2 | 6 9 | (-) 425 | -0.028630 | | 2 1 5 1 | 2 5 1 1 | 15 5 | (-) 374 | 0.028484 | | 2 1 5 1 | 2 4 1 2 | 15 9 | (-) 434 | 0.026532 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.040330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.6954 % Double Excitation Contribution (+/-): 5.6101 % / 34.6945 % ||T1||/||T2|| : 1.2170 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 | | 0.690332 | | 6 1 | 1 1 | 1 | | -0.302577 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.350060 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.225873 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.426735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.154526 Printed all double excitations greater than 0.126972 ******************************************************************************* -------------------------- 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 0.4418749536 12.0240291350 2 0.9661124532 26.2892571533 3 1.0607227681 28.8637347820 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.721432767754891 @@ 7 2 -108.197195268177509 @@ 7 3 -108.102584953285643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0240 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5675 % Double Excitation Contribution : 5.4325 % ||T1||/||T2|| : 4.1722 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 | | 0.962937 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | 0.047714 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.091408 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.144770 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.052061 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.194492 Printed all double excitations greater than 0.046616 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1639 % Double Excitation Contribution : 5.8361 % ||T1||/||T2|| : 4.0168 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 | | 0.964426 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.049413 | | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.050652 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.078160 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.055482 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.051315 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.080489 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.070539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.194076 Printed all double excitations greater than 0.048316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4133 % Double Excitation Contribution : 24.5867 % ||T1||/||T2|| : 1.7514 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 | | 0.780705 | | 7 1 | 1 1 | 1 | | 0.336971 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.327838 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.247932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9445 Printed all single excitations greater than 0.173682 Printed all double excitations greater than 0.099170 ******************************************************************************* -------------------------- 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 0.3840891983 10.4515987459 2 0.9445319742 25.7020224489 3 1.0277243784 27.9658029227 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.779218523045202 @@ 7 2 -108.218775747134785 @@ 7 3 -108.135583342944400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4516 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8780 % Double Excitation Contribution (+/-): 0.2177 % / 0.9044 % ||T1||/||T2|| : 9.3874 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 | | 0.982913 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028369 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.051413 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.029929 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198875 Printed all double excitations greater than 0.021185 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3751 % Double Excitation Contribution (+/-): 0.2218 % / 1.4031 % ||T1||/||T2|| : 7.7809 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 | | 0.975561 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.046945 | | 5 1 3 1 | 4 5 1 2 | 11 10 | (-) 550 | -0.028630 | | 3 1 5 1 | 2 5 1 1 | 15 5 | (-) 479 | 0.028484 | | 7 2 1 2 | 2 1 2 1 | 5 11 | (-) 559 | 0.026532 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.040330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.198368 Printed all double excitations greater than 0.025494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.9658 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.6954 % Double Excitation Contribution (+/-): 5.6101 % / 34.6945 % ||T1||/||T2|| : 1.2170 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 | | 0.690332 | | 7 1 | 1 1 | 1 | | -0.302577 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.225873 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.350060 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.426735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.154526 Printed all double excitations greater than 0.126972 ******************************************************************************* -------------------------- 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 0.5081846690 13.8284082789 2 0.5207695587 14.1708605477 3 1.1430990047 31.1053062069 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.655123052308099 @@ 8 2 -108.642538162607948 @@ 8 3 -108.020208716650373 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0590 % Double Excitation Contribution : 1.9410 % ||T1||/||T2|| : 7.1076 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 | | 0.692986 | | 7 2 | 1 1 | 3 | | -0.692987 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006527 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006527 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.006003 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.006003 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007695 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008991 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007695 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008991 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012625 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.008939 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013742 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.014218 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.008138 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020604 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013504 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014127 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007695 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012109 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008960 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008960 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014127 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007695 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012625 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.008939 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.008138 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020604 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013742 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.014218 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013504 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012109 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.009207 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008898 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.009207 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008898 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009073 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009458 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.006696 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009466 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.021592 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.014911 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.021592 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.010959 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.007738 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008316 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.014911 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.006706 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005709 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005970 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.005862 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008288 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009196 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006225 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009868 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009868 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008288 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009196 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021025 | | 2 1 5 3 | 2 2 1 1 | 15 7 | 266 | 0.005628 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021025 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006225 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010855 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009073 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009458 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.006696 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009466 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.014911 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.014911 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.021592 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.021592 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.010959 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.007738 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008316 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005709 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.006706 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005970 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.005862 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008288 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009196 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006225 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009196 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009868 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009868 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008288 | | 5 1 3 2 | 6 4 1 1 | 13 8 | 474 | -0.005628 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021025 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006225 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021025 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010855 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.013734 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.009234 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.019740 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.008939 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007071 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013504 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.006963 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015860 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012383 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008941 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005727 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012625 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.010286 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017691 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.017721 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.011305 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012625 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.013734 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.008939 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013504 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.011305 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.010286 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017691 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.009234 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007071 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.006963 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015860 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008941 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005727 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.019740 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.017721 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012382 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.005573 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8815 % Double Excitation Contribution : 3.1185 % ||T1||/||T2|| : 5.5737 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 | | 0.690197 | | 7 2 | 1 1 | 3 | | 0.690194 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.066377 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.038965 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.066376 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.038964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.196857 Printed all double excitations greater than 0.035319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 31.1053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0296 % Double Excitation Contribution : 99.9704 % ||T1||/||T2|| : 0.0172 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 | | 0.007433 | | 6 3 | 2 1 | 7 | | -0.009632 | | 7 2 | 1 1 | 3 | | -0.007433 | | 7 2 | 2 1 | 4 | | 0.009632 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.681746 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.681743 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.003442 Printed all double excitations greater than 0.199970 ******************************************************************************* -------------------------- 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 0.4665144786 12.6945047174 2 0.4996616293 13.5964845687 3 0.9635485314 26.2194892930 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.696793242724027 @@ 8 2 -108.663646092090090 @@ 8 3 -108.199759189942867 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4846 % Double Excitation Contribution (+/-): 0.0886 % / 0.4268 % ||T1||/||T2|| : 13.8928 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 | | 0.695481 | | 7 2 | 1 1 | 3 | | 0.695481 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003552 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003552 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003120 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003120 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.004009 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004666 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.004009 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004666 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003865 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004502 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006386 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007119 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008251 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003685 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003517 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006731 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004320 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.003000 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004320 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003685 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003517 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003865 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.006366 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007119 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003772 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008251 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004502 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006386 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003330 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006731 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004810 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004610 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004809 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004610 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004581 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004627 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003291 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004893 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011092 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003203 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.002999 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003147 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003119 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005037 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003321 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005657 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003806 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003558 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004188 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007472 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004238 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003059 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005079 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002954 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003180 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003315 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004105 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.004929 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004051 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003216 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.004794 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004623 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006409 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003849 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003406 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.003680 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.011245 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003735 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004615 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010218 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002945 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005116 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003685 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004581 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004627 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003291 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004893 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003203 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003119 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007472 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005037 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003321 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011092 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005657 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003806 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.002999 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003558 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004188 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003059 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004238 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003146 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005079 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004051 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003180 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004623 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002945 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003685 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.004928 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.003680 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.011245 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003735 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004615 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003216 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.004793 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003406 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006409 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010218 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002954 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003315 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004105 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003849 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005116 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003048 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.006522 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004280 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009751 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004330 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003245 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004442 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003563 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006693 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003514 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003526 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005148 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008056 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006196 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004719 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004601 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006527 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.007088 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006275 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.005970 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005269 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004330 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004601 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006527 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003048 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.006521 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003245 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004442 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006693 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.006366 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003772 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005269 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.007088 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006275 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004281 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003563 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003514 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003526 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005148 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008057 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004719 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003330 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009751 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.003000 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.005970 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.199484 Printed all double excitations greater than 0.002872 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.5965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0964 % Double Excitation Contribution (+/-): 0.1121 % / 0.7915 % ||T1||/||T2|| : 10.4720 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 | | 0.696395 | | 7 2 | 1 1 | 3 | | -0.696395 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.033727 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.019778 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.033727 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.019778 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.199094 Printed all double excitations greater than 0.019012 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.2195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5768 % Double Excitation Contribution (+/-): 0.3991 % / 98.0241 % ||T1||/||T2|| : 0.1266 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | -0.081642 | | 8 1 | 1 2 | 2 | | 0.095253 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.686294 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.686301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.025114 Printed all double excitations greater than 0.198417 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 : -109.1633077213486871 Iter. 1: Coupled cluster CC3 energy : -109.1719300163736932 Iter. 2: Coupled cluster CC3 energy : -109.1716834714180919 Iter. 3: Coupled cluster CC3 energy : -109.1719190988894042 Iter. 4: Coupled cluster CC3 energy : -109.1719263133283704 Iter. 5: Coupled cluster CC3 energy : -109.1719270854294166 Iter. 6: Coupled cluster CC3 energy : -109.1719277874891105 Iter. 7: Coupled cluster CC3 energy : -109.1719280061753494 Iter. 8: Coupled cluster CC3 energy : -109.1719280658578981 Iter. 9: Coupled cluster CC3 energy : -109.1719280708805258 CC3 energy converged to within 0.10D-07 is -109.171928070881 Final 2-norm of the CC vector function: 1.10051673D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.8808190399 Total RSTAR energy: -109.1633077213 Total CC3 energy: -109.1719280709 +--------------------------------------------+ ! 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= 0.967153 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8531938737 23.2165863032 2 0.8801028957 23.9488180396 3 0.9340711284 25.4173683554 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.318734197167061 @@ 1 2 -108.291825175164860 @@ 1 3 -108.237856942441354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2166 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5232 % Double Excitation Contribution : 99.4768 % ||T1||/||T2|| : 0.0725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.063606 | | 5 5 | 4 1 | 18 | | -0.033799 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.304613 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.304613 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.603884 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.603884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.014466 Printed all double excitations greater than 0.199476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.0796 % Double Excitation Contribution : 90.9204 % ||T1||/||T2|| : 0.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.071490 | | 5 5 | 1 1 | 15 | | 0.287014 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.296189 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.296189 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.570374 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.570375 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.060265 Printed all double excitations greater than 0.190704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.7848 % Double Excitation Contribution : 49.2152 % ||T1||/||T2|| : 1.0158 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 | | -0.260608 | | 2 2 | 1 1 | 11 | | -0.194773 | | 3 3 | 1 1 | 13 | | -0.194773 | | 5 5 | 1 1 | 15 | | 0.599321 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.244083 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.244083 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.496475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9320 Printed all single excitations greater than 0.142527 Printed all double excitations greater than 0.140307 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= 0.934071 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854067 23.240355 2 0.880878 23.969898 3 0.934516 25.429481 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= 0.934516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.854056 23.240050 2 0.880868 23.969639 3 0.934512 25.429370 Converged root to diff. 0.000004 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.237415894030818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5247 % Double Excitation Contribution : 99.4753 % ||T1||/||T2|| : 0.0726 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.063671 | | 5 5 | 4 1 | 18 | | -0.033895 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.305229 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.305229 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.603546 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.603546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.014488 Printed all double excitations greater than 0.199475 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.3057 % Double Excitation Contribution : 90.6943 % ||T1||/||T2|| : 0.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.071805 | | 5 5 | 1 1 | 15 | | 0.290705 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.296515 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.296515 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.569191 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.569191 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9558 Printed all single excitations greater than 0.061010 Printed all double excitations greater than 0.190467 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 51.9529 % Double Excitation Contribution : 48.0471 % ||T1||/||T2|| : 1.0399 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 | | -0.264984 | | 2 2 | 1 1 | 11 | | -0.196328 | | 3 3 | 1 1 | 13 | | -0.196328 | | 5 5 | 1 1 | 15 | | 0.606084 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.240382 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.240382 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | -0.488477 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9321 Printed all single excitations greater than 0.144157 Printed all double excitations greater than 0.138632 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= 0.880868 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855431 23.277449 2 0.882086 24.002774 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= 0.882086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.855401 23.276644 2 0.882061 24.002111 Converged root to diff. 0.000024 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.289866678976438 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5273 % Double Excitation Contribution : 99.4727 % ||T1||/||T2|| : 0.0728 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.063786 | | 5 5 | 4 1 | 18 | | -0.034045 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.306176 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.306176 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.603029 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.603029 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.014524 Printed all double excitations greater than 0.199472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 9.6743 % Double Excitation Contribution : 90.3257 % ||T1||/||T2|| : 0.3273 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.072165 | | 5 5 | 1 1 | 15 | | 0.296650 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | 0.296967 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.296967 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | -0.567287 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.567287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9556 Printed all single excitations greater than 0.062207 Printed all double excitations greater than 0.190080 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.855401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856067 23.294777 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856067 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856051 23.294343 Converged root to diff. 0.000016 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.315876683213887 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5287 % Double Excitation Contribution : 99.4713 % ||T1||/||T2|| : 0.0729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.063858 | | 5 5 | 4 1 | 18 | | -0.034111 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.306592 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.306592 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.602798 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.602798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9592 Printed all single excitations greater than 0.014543 Printed all double excitations greater than 0.199471 -------------------------- 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= 1.012298 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8641458682 23.5146052323 2 0.9590329225 26.0966133247 3 1.0096042183 27.4727282846 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.307782202708026 @@ 1 2 -108.212895148358783 @@ 1 3 -108.162323852565123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7475 % Double Excitation Contribution (+/-): 0.1486 % / 1.1039 % ||T1||/||T2|| : 8.8792 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 | | -0.466654 | | 1 1 | 2 2 | 7 | | 0.313990 | | 5 5 | 1 1 | 15 | | 0.805235 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034105 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034105 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037465 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2809 % Double Excitation Contribution (+/-): 0.3856 % / 1.3335 % ||T1||/||T2|| : 7.5612 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 | | 0.795521 | | 1 1 | 2 2 | 7 | | 0.427631 | | 2 2 | 1 1 | 11 | | 0.224724 | | 3 3 | 1 1 | 13 | | 0.224724 | | 5 5 | 1 1 | 15 | | 0.236035 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027913 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027913 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.047287 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.047287 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4316 % Double Excitation Contribution (+/-): 0.8978 % / 1.6706 % ||T1||/||T2|| : 6.1592 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 | | 0.339780 | | 1 1 | 2 2 | 7 | | -0.347702 | | 2 2 | 1 1 | 11 | | -0.526535 | | 3 3 | 1 1 | 13 | | -0.526535 | | 5 5 | 1 1 | 15 | | 0.420430 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.034234 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.045493 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.034234 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.045493 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.054655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032052 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= 1.009604 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864146 23.514602 2 0.959028 26.096489 3 1.009598 27.472547 Converged root to diff. 0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.162330525323412 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5146 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7475 % Double Excitation Contribution (+/-): 0.1486 % / 1.1039 % ||T1||/||T2|| : 8.8791 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 | | -0.466641 | | 1 1 | 2 2 | 7 | | 0.313987 | | 5 5 | 1 1 | 15 | | 0.805245 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034106 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034106 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037465 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037465 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198744 Printed all double excitations greater than 0.022383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0965 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2808 % Double Excitation Contribution (+/-): 0.3855 % / 1.3336 % ||T1||/||T2|| : 7.5609 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 | | 0.795555 | | 1 1 | 2 2 | 7 | | 0.427600 | | 2 2 | 1 1 | 11 | | 0.224681 | | 3 3 | 1 1 | 13 | | 0.224681 | | 5 5 | 1 1 | 15 | | 0.236059 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027913 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027913 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.047290 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.047290 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198273 Printed all double excitations greater than 0.026223 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.4725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4318 % Double Excitation Contribution (+/-): 0.8978 % / 1.6704 % ||T1||/||T2|| : 6.1593 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 | | 0.339728 | | 1 1 | 2 2 | 7 | | -0.347748 | | 2 2 | 1 1 | 11 | | -0.526556 | | 3 3 | 1 1 | 13 | | -0.526556 | | 5 5 | 1 1 | 15 | | 0.420382 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.034233 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.045490 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.034233 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.045490 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.054656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.197415 Printed all double excitations greater than 0.032051 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= 0.959028 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864185 23.515669 2 0.959035 26.096656 Converged root to diff. -0.000006 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.212893564813939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7501 % Double Excitation Contribution (+/-): 0.1483 % / 1.1016 % ||T1||/||T2|| : 8.8886 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 | | -0.466592 | | 1 1 | 2 2 | 7 | | 0.313909 | | 5 5 | 1 1 | 15 | | 0.805324 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034036 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034036 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037414 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.198746 Printed all double excitations greater than 0.022360 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2865 % Double Excitation Contribution (+/-): 0.3842 % / 1.3292 % ||T1||/||T2|| : 7.5737 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 | | 0.795650 | | 1 1 | 2 2 | 7 | | 0.427515 | | 2 2 | 1 1 | 11 | | 0.224626 | | 3 3 | 1 1 | 13 | | 0.224626 | | 5 5 | 1 1 | 15 | | 0.236138 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.027851 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.027851 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.047190 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.047190 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9892 Printed all single excitations greater than 0.198279 Printed all double excitations greater than 0.026180 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.864185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.864272 23.518031 Converged root to diff. -0.000087 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.307656301048667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.5180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7583 % Double Excitation Contribution (+/-): 0.1478 % / 1.0939 % ||T1||/||T2|| : 8.9182 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 | | -0.466531 | | 1 1 | 2 2 | 7 | | 0.313883 | | 5 5 | 1 1 | 15 | | 0.805432 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.033853 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.033853 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.037183 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.037183 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.198754 Printed all double excitations greater than 0.022287 ******************************************************************************* -------------------------- 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= 1.039128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5614733207 15.2784662522 2 0.9372360117 25.5034892086 3 0.9881495976 26.8889183579 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.610454750218736 @@ 2 2 -108.234692059223789 @@ 2 3 -108.183778473254932 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8320 % Double Excitation Contribution : 13.1680 % ||T1||/||T2|| : 2.5679 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 | | 0.922488 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.252236 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.151210 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.186367 Printed all double excitations greater than 0.072576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9302 % Double Excitation Contribution : 86.0698 % ||T1||/||T2|| : 0.4023 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 | | -0.295239 | | 6 5 | 1 1 | 11 | | 0.219641 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.575654 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.651246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.074646 Printed all double excitations greater than 0.185548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7235 % Double Excitation Contribution : 18.2765 % ||T1||/||T2|| : 2.1146 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 | | 0.897531 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.089688 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.097649 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.263642 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.217132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.180802 Printed all double excitations greater than 0.085502 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.988150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561553 15.280641 2 0.938649 25.541926 3 0.988417 26.896194 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.988417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561553 15.280633 2 0.938642 25.541739 3 0.988416 26.896171 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.183511952405667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9078 % Double Excitation Contribution : 13.0922 % ||T1||/||T2|| : 2.5765 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 | | 0.922903 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.251369 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.150648 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.186449 Printed all double excitations greater than 0.072366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3500 % Double Excitation Contribution : 85.6500 % ||T1||/||T2|| : 0.4093 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 | | -0.303137 | | 6 5 | 1 1 | 11 | | 0.218351 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.574967 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.648619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.075763 Printed all double excitations greater than 0.185095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1071 % Double Excitation Contribution : 17.8929 % ||T1||/||T2|| : 2.1421 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 | | 0.899548 | +-----------------------------------------------------------------------------+ | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | 0.089717 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.097596 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.255502 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.219949 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.181226 Printed all double excitations greater than 0.084600 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= 0.938642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561630 15.282734 2 0.939967 25.577796 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= 0.939967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561629 15.282697 2 0.939935 25.576930 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.231993175005613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9770 % Double Excitation Contribution : 13.0230 % ||T1||/||T2|| : 2.5843 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 | | 0.923283 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.250577 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.150122 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.105084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.186523 Printed all double excitations greater than 0.072175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7775 % Double Excitation Contribution : 85.2225 % ||T1||/||T2|| : 0.4164 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 | | -0.310919 | | 6 5 | 1 1 | 11 | | 0.217107 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.574105 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.646042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.076883 Printed all double excitations greater than 0.184632 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562181 15.297733 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562181 15.297717 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.609747290713202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4270 % Double Excitation Contribution : 12.5730 % ||T1||/||T2|| : 2.6370 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 | | 0.925745 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.245342 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.146741 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.102629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.187005 Printed all double excitations greater than 0.070917 ******************************************************************************* -------------------------- 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= 0.971515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4658813006 12.6772750655 2 0.8645093154 23.5244951332 3 0.9341028827 25.4182324326 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.706046770329635 @@ 2 2 -108.307418755525873 @@ 2 3 -108.237825188188992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1143 % Double Excitation Contribution (+/-): 0.2656 % / 1.6200 % ||T1||/||T2|| : 7.2133 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 | | 0.978940 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.041161 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038244 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077812 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.037745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198105 Printed all double excitations greater than 0.027464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0776 % Double Excitation Contribution (+/-): 20.1704 % / 73.7520 % ||T1||/||T2|| : 0.2544 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 | | 0.231412 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.564883 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.434479 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.591979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.049306 Printed all double excitations greater than 0.193827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3374 % Double Excitation Contribution (+/-): 34.8678 % / 61.7948 % ||T1||/||T2|| : 0.1858 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 | | -0.061412 | | 6 5 | 1 1 | 11 | | 0.164511 | | 6 5 | 2 1 | 12 | | 0.043125 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.572227 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.553010 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.519695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.036537 Printed all double excitations greater than 0.196634 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= 0.934103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465903 12.677871 2 0.865520 23.551990 3 0.935306 25.450979 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= 0.935306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465905 12.677907 2 0.865490 23.551168 3 0.935268 25.449943 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.236659834660315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1201 % Double Excitation Contribution (+/-): 0.2649 % / 1.6150 % ||T1||/||T2|| : 7.2246 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 | | 0.978973 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.041085 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038165 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077629 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.037652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1991 % Double Excitation Contribution (+/-): 20.0667 % / 73.7342 % ||T1||/||T2|| : 0.2571 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 | | 0.233970 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.564449 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.433326 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.592324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.049796 Printed all double excitations greater than 0.193702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3755 % Double Excitation Contribution (+/-): 34.8639 % / 61.7605 % ||T1||/||T2|| : 0.1869 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 | | -0.065198 | | 6 5 | 1 1 | 11 | | 0.164066 | | 6 5 | 2 1 | 12 | | 0.043537 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.572143 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.553384 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.518861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.036745 Printed all double excitations greater than 0.196596 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= 0.865490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465944 12.678992 2 0.867308 23.600648 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= 0.867308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465947 12.679051 2 0.867264 23.599461 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.304663810828544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1302 % Double Excitation Contribution (+/-): 0.2638 % / 1.6060 % ||T1||/||T2|| : 7.2445 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 | | 0.979031 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.040959 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.038039 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.077313 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.037482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4240 % Double Excitation Contribution (+/-): 19.8876 % / 73.6884 % ||T1||/||T2|| : 0.2620 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 | | 0.238656 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.563739 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.431324 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.592796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.050691 Printed all double excitations greater than 0.193469 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466193 12.685744 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466193 12.685750 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 -108.705735327354830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1807 % Double Excitation Contribution (+/-): 0.2575 % / 1.5618 % ||T1||/||T2|| : 7.3461 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 | | 0.979320 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.040272 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.037333 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.075714 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.036651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026976 ******************************************************************************* -------------------------- 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= 1.039128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5614733207 15.2784662522 2 0.9372360117 25.5034892086 3 0.9881495976 26.8889183579 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.610454750218736 @@ 3 2 -108.234692059223789 @@ 3 3 -108.183778473254947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8320 % Double Excitation Contribution : 13.1680 % ||T1||/||T2|| : 2.5679 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 | | 0.922488 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.151210 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.252236 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.186367 Printed all double excitations greater than 0.072576 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.9302 % Double Excitation Contribution : 86.0698 % ||T1||/||T2|| : 0.4023 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 | | -0.295239 | | 7 5 | 1 1 | 11 | | 0.219641 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.575654 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.651246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.074646 Printed all double excitations greater than 0.185548 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7235 % Double Excitation Contribution : 18.2765 % ||T1||/||T2|| : 2.1146 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 | | 0.897531 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.097649 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089688 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.217132 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.263642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.180802 Printed all double excitations greater than 0.085502 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.988150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561553 15.280641 2 0.938649 25.541926 3 0.988417 26.896194 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.988417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561553 15.280633 2 0.938642 25.541739 3 0.988416 26.896171 Converged root to diff. 0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.183511952405667 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9078 % Double Excitation Contribution : 13.0922 % ||T1||/||T2|| : 2.5765 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 | | 0.922903 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.150648 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.251369 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.186449 Printed all double excitations greater than 0.072366 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.3500 % Double Excitation Contribution : 85.6500 % ||T1||/||T2|| : 0.4093 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 | | -0.303137 | | 7 5 | 1 1 | 11 | | 0.218351 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.574967 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.648619 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9439 Printed all single excitations greater than 0.075763 Printed all double excitations greater than 0.185095 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.8962 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1071 % Double Excitation Contribution : 17.8929 % ||T1||/||T2|| : 2.1421 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 | | 0.899548 | +-----------------------------------------------------------------------------+ | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | 0.097596 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | 0.089717 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.219949 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.255502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.181226 Printed all double excitations greater than 0.084600 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= 0.938642 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561630 15.282734 2 0.939967 25.577796 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= 0.939967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.561629 15.282697 2 0.939935 25.576930 Converged root to diff. 0.000032 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.231993175005613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9770 % Double Excitation Contribution : 13.0230 % ||T1||/||T2|| : 2.5843 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 | | 0.923283 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.150122 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.250577 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.105084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.186523 Printed all double excitations greater than 0.072175 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 14.7775 % Double Excitation Contribution : 85.2225 % ||T1||/||T2|| : 0.4164 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 | | -0.310919 | | 7 5 | 1 1 | 11 | | 0.217107 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.574105 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.646042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.076883 Printed all double excitations greater than 0.184632 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.561629 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562181 15.297733 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.562181 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.562181 15.297717 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.609747290713202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.2977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.4270 % Double Excitation Contribution : 12.5730 % ||T1||/||T2|| : 2.6370 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 | | 0.925745 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.146741 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.245342 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.102629 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.187005 Printed all double excitations greater than 0.070917 ******************************************************************************* -------------------------- 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= 0.971515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4658813006 12.6772750655 2 0.8645093154 23.5244951332 3 0.9341028827 25.4182324326 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.706046770329635 @@ 3 2 -108.307418755525873 @@ 3 3 -108.237825188188978 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6773 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1143 % Double Excitation Contribution (+/-): 0.2656 % / 1.6200 % ||T1||/||T2|| : 7.2133 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 | | 0.978940 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077812 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.041161 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038244 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.037745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198105 Printed all double excitations greater than 0.027464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.0776 % Double Excitation Contribution (+/-): 20.1704 % / 73.7520 % ||T1||/||T2|| : 0.2544 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 | | 0.231412 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.564883 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.434479 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.591979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.049306 Printed all double excitations greater than 0.193827 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3374 % Double Excitation Contribution (+/-): 34.8678 % / 61.7948 % ||T1||/||T2|| : 0.1858 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 | | -0.061412 | | 7 5 | 1 1 | 11 | | 0.164511 | | 7 5 | 2 1 | 12 | | 0.043125 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.553010 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.572227 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.519695 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.036537 Printed all double excitations greater than 0.196634 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= 0.934103 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465903 12.677871 2 0.865520 23.551990 3 0.935306 25.450979 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= 0.935306 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465905 12.677907 2 0.865490 23.551168 3 0.935268 25.449943 Converged root to diff. 0.000038 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.236659834660315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1201 % Double Excitation Contribution (+/-): 0.2649 % / 1.6150 % ||T1||/||T2|| : 7.2246 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 | | 0.978973 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077629 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.041085 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038165 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.037652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198111 Printed all double excitations greater than 0.027422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5512 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.1991 % Double Excitation Contribution (+/-): 20.0667 % / 73.7342 % ||T1||/||T2|| : 0.2571 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 | | 0.233970 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.564449 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.433326 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.592324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.049796 Printed all double excitations greater than 0.193702 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.4499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.3755 % Double Excitation Contribution (+/-): 34.8639 % / 61.7605 % ||T1||/||T2|| : 0.1869 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 | | -0.065198 | | 7 5 | 1 1 | 11 | | 0.164066 | | 7 5 | 2 1 | 12 | | 0.043537 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.553384 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.572143 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.518861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.036745 Printed all double excitations greater than 0.196596 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= 0.865490 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465944 12.678992 2 0.867308 23.600648 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= 0.867308 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.465947 12.679051 2 0.867264 23.599461 Converged root to diff. 0.000044 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.304663810828544 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1302 % Double Excitation Contribution (+/-): 0.2638 % / 1.6060 % ||T1||/||T2|| : 7.2445 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 | | 0.979031 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.077313 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.040959 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.038039 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.037482 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027348 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.5995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.4240 % Double Excitation Contribution (+/-): 19.8876 % / 73.6884 % ||T1||/||T2|| : 0.2620 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 | | 0.238656 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.563739 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.431324 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.592796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.050691 Printed all double excitations greater than 0.193469 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.465947 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466193 12.685744 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.466193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.466193 12.685750 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 -108.705735327354830 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6857 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1807 % Double Excitation Contribution (+/-): 0.2575 % / 1.5618 % ||T1||/||T2|| : 7.3461 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 | | 0.979320 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.075714 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.040272 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.037333 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.036651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.198172 Printed all double excitations greater than 0.026976 ******************************************************************************* -------------------------- 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= 1.067896 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8504094071 23.1408171137 2 1.0501333356 28.5755816664 3 1.0593517024 28.8264261867 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.321518663732178 @@ 4 2 -108.121794735291189 @@ 4 3 -108.112576368509806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2701 % Double Excitation Contribution : 99.7299 % ||T1||/||T2|| : 0.0520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 2 | | -0.045765 | | 8 5 | 1 1 | 7 | | 0.024182 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.437021 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.873814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.010395 Printed all double excitations greater than 0.199730 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.8139 % Double Excitation Contribution : 27.1861 % ||T1||/||T2|| : 1.6366 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 | | 0.602501 | | 3 2 | 1 1 | 3 | | 0.602501 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.130919 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.220128 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.208143 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.208143 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.220128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.170662 Printed all double excitations greater than 0.104281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8264 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0723 % Double Excitation Contribution : 15.9277 % ||T1||/||T2|| : 2.2975 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 | | -0.647956 | | 3 2 | 1 1 | 3 | | 0.647956 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.158393 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.158393 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.158393 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.158393 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.183382 Printed all double excitations greater than 0.079819 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= 1.059352 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850653 23.147459 2 1.050182 28.576919 3 1.059388 28.827421 Converged root to diff. -0.000037 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.112539818446379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2704 % Double Excitation Contribution : 99.7296 % ||T1||/||T2|| : 0.0521 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 | | -0.045782 | | 8 5 | 1 1 | 7 | | 0.024199 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.437272 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.873683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.010399 Printed all double excitations greater than 0.199729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.9235 % Double Excitation Contribution : 27.0765 % ||T1||/||T2|| : 1.6411 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 | | 0.602958 | | 3 2 | 1 1 | 3 | | 0.602958 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.130095 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.219491 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.207841 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.207841 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.219491 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9627 Printed all single excitations greater than 0.170790 Printed all double excitations greater than 0.104070 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1165 % Double Excitation Contribution : 15.8835 % ||T1||/||T2|| : 2.3013 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 | | -0.648128 | | 3 2 | 1 1 | 3 | | 0.648128 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.158075 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.158075 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.158075 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.158075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.183430 Printed all double excitations greater than 0.079708 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= 1.050182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.850914 23.154544 2 1.050236 28.578386 Converged root to diff. -0.000054 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.121691673113816 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.1545 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2706 % Double Excitation Contribution : 99.7294 % ||T1||/||T2|| : 0.0521 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 | | -0.045796 | | 8 5 | 1 1 | 7 | | 0.024220 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.437558 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.873536 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.010404 Printed all double excitations greater than 0.199729 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.5784 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.0686 % Double Excitation Contribution : 26.9314 % ||T1||/||T2|| : 1.6472 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 | | 0.603563 | | 3 2 | 1 1 | 3 | | 0.603563 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.129006 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.218362 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.207740 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.207740 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.218362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.170960 Printed all double excitations greater than 0.103791 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.850914 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856176 23.297740 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856046 23.294204 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.856046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.856049 23.294291 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.315878602444670 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.2943 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2757 % Double Excitation Contribution : 99.7243 % ||T1||/||T2|| : 0.0526 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 | | -0.046110 | | 8 5 | 1 1 | 7 | | 0.024637 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.442951 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.870746 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.010502 Printed all double excitations greater than 0.199724 ******************************************************************************* -------------------------- 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= 1.048089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8186894493 22.2776731528 2 0.9471556355 25.7734159030 3 0.9945239957 27.0623745540 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.353238621609492 @@ 4 2 -108.224772435427226 @@ 4 3 -108.177404075144779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.2777 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0025 % Double Excitation Contribution (+/-): 0.5789 % / 99.4186 % ||T1||/||T2|| : 0.0050 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 | | 0.003393 | | 3 2 | 1 1 | 3 | | -0.003393 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.430397 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.873039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.000992 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.7734 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5709 % Double Excitation Contribution (+/-): 0.0824 % / 97.3467 % ||T1||/||T2|| : 0.1624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.112297 | | 3 2 | 1 1 | 3 | | 0.112297 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.448968 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.501100 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.501100 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9647 Printed all single excitations greater than 0.032068 Printed all double excitations greater than 0.197412 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.0624 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.4302 % Double Excitation Contribution (+/-): 0.3082 % / 91.2615 % ||T1||/||T2|| : 0.3034 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 | | -0.203691 | | 3 2 | 1 1 | 3 | | 0.203691 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.216400 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.420948 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.471474 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.471474 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.420948 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.058070 Printed all double excitations greater than 0.191384 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.994524 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.820237 22.319792 2 0.948292 25.804347 3 0.996008 27.102765 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.996008 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.820195 22.318646 2 0.948262 25.803521 3 0.995971 27.101757 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.175956811059748 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3186 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0024 % Double Excitation Contribution (+/-): 0.5796 % / 99.4180 % ||T1||/||T2|| : 0.0049 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.003320 | | 3 2 | 1 1 | 3 | | -0.003320 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.431995 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.872257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.000972 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6356 % Double Excitation Contribution (+/-): 0.0824 % / 97.2820 % ||T1||/||T2|| : 0.1645 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.113728 | | 3 2 | 1 1 | 3 | | 0.113728 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.448806 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.500853 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.500853 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448806 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.032469 Printed all double excitations greater than 0.197347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 8.8474 % Double Excitation Contribution (+/-): 0.3055 % / 90.8470 % ||T1||/||T2|| : 0.3115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.208714 | | 3 2 | 1 1 | 3 | | 0.208714 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.211357 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.419240 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.472007 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.472007 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.419240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.059489 Printed all double excitations greater than 0.190948 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.948262 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821527 22.354899 2 0.949246 25.830310 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.949246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.821500 22.354163 2 0.949227 25.829777 Converged root to diff. 0.000020 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.222701214393638 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.3542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0023 % Double Excitation Contribution (+/-): 0.5799 % / 99.4178 % ||T1||/||T2|| : 0.0048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.003246 | | 3 2 | 1 1 | 3 | | -0.003246 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.433332 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.871602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.000952 Printed all double excitations greater than 0.199998 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6949 % Double Excitation Contribution (+/-): 0.0825 % / 97.2227 % ||T1||/||T2|| : 0.1664 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.115019 | | 3 2 | 1 1 | 3 | | 0.115019 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.448600 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.500682 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.500682 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.448600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.032832 Printed all double excitations greater than 0.197287 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.821500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824861 22.445613 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.824861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.824776 22.443302 Converged root to diff. 0.000085 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.347151869501474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.4433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0021 % Double Excitation Contribution (+/-): 0.5812 % / 99.4167 % ||T1||/||T2|| : 0.0046 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 | | 0.003100 | | 3 2 | 1 1 | 3 | | -0.003100 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.436564 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.870006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.000913 Printed all double excitations greater than 0.199998 ******************************************************************************* -------------------------- 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= 0.859706 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5151372905 14.0175987316 2 0.7142311925 19.4352193941 3 0.8576295488 23.3372871617 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.656790780419414 @@ 5 2 -108.457696878370399 @@ 5 3 -108.314298522101197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4239 % Double Excitation Contribution : 3.5761 % ||T1||/||T2|| : 5.1926 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 | | -0.688844 | | 7 3 | 1 1 | 16 | | 0.688844 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.078836 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041519 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.078836 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4031 % Double Excitation Contribution : 3.5969 % ||T1||/||T2|| : 5.1770 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 | | 0.673178 | | 7 3 | 1 1 | 16 | | 0.673178 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.073365 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043868 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.073365 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.037931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2454 % Double Excitation Contribution : 6.7546 % ||T1||/||T2|| : 3.7155 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 | | 0.954381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.057160 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.076125 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.060867 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.098293 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.098293 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.054211 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.054211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193127 Printed all double excitations greater than 0.051979 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= 0.857630 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515145 14.017802 2 0.714246 19.435611 3 0.857629 23.337277 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 -108.314298901286762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4239 % Double Excitation Contribution : 3.5761 % ||T1||/||T2|| : 5.1926 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 | | -0.688844 | | 7 3 | 1 1 | 16 | | 0.688844 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.078836 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041519 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.078836 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196391 Printed all double excitations greater than 0.037821 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4031 % Double Excitation Contribution : 3.5969 % ||T1||/||T2|| : 5.1770 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 | | 0.673178 | | 7 3 | 1 1 | 16 | | 0.673178 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.073366 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043868 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.073366 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.196370 Printed all double excitations greater than 0.037931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.3373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2455 % Double Excitation Contribution : 6.7545 % ||T1||/||T2|| : 3.7155 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 | | 0.954381 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 2 | 11 6 | 126 | 0.057160 | | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.076125 | | 1 1 5 1 | 2 1 1 2 | 20 6 | 135 | -0.060866 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.098294 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.098294 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.054211 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.054211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.193127 Printed all double excitations greater than 0.051979 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= 0.714246 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515652 14.031605 2 0.715230 19.462393 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= 0.715230 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515649 14.031519 2 0.715224 19.462228 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.456704339534795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0315 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4522 % Double Excitation Contribution : 3.5478 % ||T1||/||T2|| : 5.2141 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 | | -0.688934 | | 7 3 | 1 1 | 16 | | 0.688934 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.078074 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041411 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.078074 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041411 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196420 Printed all double excitations greater than 0.037671 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.4622 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4296 % Double Excitation Contribution : 3.5704 % ||T1||/||T2|| : 5.1969 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 | | 0.673148 | | 7 3 | 1 1 | 16 | | 0.673148 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.072640 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.043771 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.072640 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.043771 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9595 Printed all single excitations greater than 0.196397 Printed all double excitations greater than 0.037791 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516273 14.048510 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516273 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516271 14.048462 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.655656580560233 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4857 % Double Excitation Contribution : 3.5143 % ||T1||/||T2|| : 5.2398 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 | | -0.689042 | | 7 3 | 1 1 | 16 | | 0.689042 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.077169 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.041283 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.077169 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.041283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196454 Printed all double excitations greater than 0.037493 ******************************************************************************* -------------------------- 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= 0.804970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4177474421 11.3674861500 2 0.4641205717 12.6293631971 3 0.8016974931 21.8152985037 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.754180628768808 @@ 5 2 -108.707807499151912 @@ 5 3 -108.370230577824785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3675 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.1282 % / 0.3927 % ||T1||/||T2|| : 13.8204 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 | | 0.692715 | | 7 3 | 1 1 | 16 | | 0.692715 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003411 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003411 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004055 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004619 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004055 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003260 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003260 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004619 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004275 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003128 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003446 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003773 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003392 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003845 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005447 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008332 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003693 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006597 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011747 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009296 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003109 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006829 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004409 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004275 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003773 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003693 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006597 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009296 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009829 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011747 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003128 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003446 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003392 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003845 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005447 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008332 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010280 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003866 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003109 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004714 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004950 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004714 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006829 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004409 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004950 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004581 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004646 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003502 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004978 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003361 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002999 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007676 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003105 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007676 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011164 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003308 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011164 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006160 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003812 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002999 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003298 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004089 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003141 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004565 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003071 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005142 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003160 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003281 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003083 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003892 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004907 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006549 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010648 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003747 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003815 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011546 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003763 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004742 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010648 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002986 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007943 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005275 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004581 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004646 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003502 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004978 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011164 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003361 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002999 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002999 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003071 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007676 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003105 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011164 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003308 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006160 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003812 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003298 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004089 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007676 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004565 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003141 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005142 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003281 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010648 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003083 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003815 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011546 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003763 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004742 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003892 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004907 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003747 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006549 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010648 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003160 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003083 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007943 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002986 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005275 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003773 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003773 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003866 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009829 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.002887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4542 % Double Excitation Contribution (+/-): 0.0958 % / 0.4499 % ||T1||/||T2|| : 13.4993 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 | | 0.695718 | | 7 3 | 1 1 | 16 | | -0.695718 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003487 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003487 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003968 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004628 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003968 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003105 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003105 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004628 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004542 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012709 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004784 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003792 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003947 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003610 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003602 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005270 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008222 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003835 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007440 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011685 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003018 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013295 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004767 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006360 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004719 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004542 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003947 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003835 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007440 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007383 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004145 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012709 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011685 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003339 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004784 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003792 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003610 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003602 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005270 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008222 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003467 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013295 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002992 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004767 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003018 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003339 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004523 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004732 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004523 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006360 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004719 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004732 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004699 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004726 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003553 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004930 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003381 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003032 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007616 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003118 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011378 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003361 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005187 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005936 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003993 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003602 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004194 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003143 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004505 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003259 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005024 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003189 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004103 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003362 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005131 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004666 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006699 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003710 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010432 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005006 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003426 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004224 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012132 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003856 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004837 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003258 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004092 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005191 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004699 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004726 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003553 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004930 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005187 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003381 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003032 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003259 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007616 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003118 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011378 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003361 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005936 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003993 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003602 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004194 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004505 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003143 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005006 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005024 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004103 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003189 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004666 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010432 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003258 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004092 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004224 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.012132 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003856 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004837 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003362 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005131 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003426 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006699 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003710 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005191 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004677 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006744 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003257 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004616 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003820 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003906 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006876 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003541 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004677 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006744 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003257 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004616 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007383 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003820 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002992 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004145 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003906 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006876 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003467 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5562 % Double Excitation Contribution (+/-): 0.2869 % / 2.1569 % ||T1||/||T2|| : 6.3182 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 | | 0.948585 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043256 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043256 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.065897 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.065897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031265 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= 0.801697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417751 11.367589 2 0.464127 12.629528 3 0.801694 21.815206 Converged root to diff. 0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.370233986312044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.1282 % / 0.3927 % ||T1||/||T2|| : 13.8204 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 | | 0.692715 | | 7 3 | 1 1 | 16 | | 0.692715 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003411 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003411 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004055 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004619 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004055 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003260 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003260 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004619 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004275 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003128 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003446 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003773 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003392 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003845 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005447 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008332 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003693 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006597 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011747 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009296 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003109 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006829 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004409 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004275 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003773 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003693 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006597 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009296 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009829 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011747 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003128 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003446 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003392 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003845 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005447 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008332 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010280 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003866 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003109 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004714 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004950 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004714 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006829 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004409 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004950 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004581 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004646 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003502 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004978 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003361 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002999 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007676 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003105 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007676 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011164 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003308 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011164 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006160 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003812 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002999 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003298 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004089 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003141 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004565 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003071 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005142 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003160 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003281 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003083 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003892 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004907 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006549 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010648 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003748 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003815 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011546 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003763 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004742 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010648 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002986 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007943 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005275 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004581 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004646 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003502 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004978 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011164 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003361 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002999 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002999 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003071 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007676 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003105 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011164 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003308 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006160 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003812 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003298 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004089 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007676 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004565 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003141 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005142 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003281 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010648 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003083 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003815 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011546 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003763 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004742 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003892 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004907 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003748 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006549 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010648 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003160 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003083 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007943 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002986 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005275 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003773 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003773 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003866 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009829 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.002887 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4542 % Double Excitation Contribution (+/-): 0.0958 % / 0.4499 % ||T1||/||T2|| : 13.4993 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 | | 0.695718 | | 7 3 | 1 1 | 16 | | -0.695718 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003487 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003487 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003968 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004628 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003968 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003105 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003105 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004628 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004542 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012709 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004784 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003792 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003947 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003610 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003602 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005270 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008222 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003835 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007440 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011685 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003018 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013295 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004767 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006360 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004719 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004542 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003947 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003835 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007440 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007383 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004145 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012709 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011685 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003339 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004784 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003792 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003610 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003602 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005270 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008222 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003467 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013295 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002992 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004767 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003018 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003339 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004523 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004732 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004523 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006360 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004719 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004732 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004699 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004726 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003553 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004930 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003381 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003032 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007616 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003118 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011378 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003361 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005187 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005936 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003993 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003602 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004194 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003143 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004505 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003259 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005024 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003189 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004103 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003362 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005131 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004666 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006699 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003710 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010432 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.005006 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003426 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004224 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012132 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003856 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004837 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003258 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004092 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005191 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004699 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004726 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003553 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004930 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005187 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003381 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003032 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003259 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007616 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003118 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011378 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003361 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005936 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003993 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003602 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004194 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004505 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003143 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.005006 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005024 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004103 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003189 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004666 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010432 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003258 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004092 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004224 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.012132 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003856 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004837 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003362 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005131 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003426 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006699 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003710 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005191 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004677 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006744 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003257 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004616 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003820 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003906 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006876 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003541 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004677 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006744 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003257 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004616 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007383 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003820 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002992 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004145 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003906 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006876 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003467 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003541 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002955 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.8152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5562 % Double Excitation Contribution (+/-): 0.2869 % / 2.1569 % ||T1||/||T2|| : 6.3182 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 | | 0.948585 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.043256 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.043256 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.065897 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.065897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9551 Printed all single excitations greater than 0.197541 Printed all double excitations greater than 0.031265 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= 0.464127 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418194 11.379629 2 0.464773 12.647123 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= 0.464773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418193 11.379612 2 0.464772 12.647097 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.707155796825077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3796 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4821 % Double Excitation Contribution (+/-): 0.1276 % / 0.3903 % ||T1||/||T2|| : 13.8594 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 | | 0.692680 | | 7 3 | 1 1 | 16 | | 0.692680 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003414 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003414 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004055 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004619 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004055 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003264 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003264 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004619 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004255 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003095 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003430 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003766 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003379 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003831 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005431 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008311 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003632 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006523 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011668 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009218 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003116 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006811 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004404 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004255 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003766 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003632 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006523 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009218 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009840 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011668 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003095 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003430 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003379 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003831 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005431 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008311 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010237 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003857 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003116 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004722 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004955 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004722 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006811 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004404 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004955 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004575 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004640 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003477 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004976 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003346 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002996 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007662 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003104 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007662 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011146 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003305 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011146 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006121 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003795 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002996 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003295 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003135 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004542 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003068 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005145 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003158 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003281 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003084 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003861 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004877 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006527 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010635 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003744 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003757 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011462 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003747 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004722 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010635 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003084 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002985 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007937 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005273 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004575 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004640 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003477 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004976 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011146 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003346 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002996 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002996 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003068 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007662 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003104 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011146 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003305 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006121 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003795 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003295 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007662 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004542 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003135 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005145 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003281 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010635 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003084 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003757 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011462 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003747 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004722 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003861 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004877 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003744 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006527 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010635 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003158 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003084 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007937 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002985 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005273 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003766 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003766 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003857 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009840 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010237 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199481 Printed all double excitations greater than 0.002879 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.6471 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4570 % Double Excitation Contribution (+/-): 0.0952 % / 0.4479 % ||T1||/||T2|| : 13.5333 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 | | 0.695704 | | 7 3 | 1 1 | 16 | | -0.695704 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003491 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003491 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.003969 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004630 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.003969 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003103 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | 0.003103 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.004630 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004527 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | 0.012744 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.004751 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003776 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003941 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003598 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003589 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005257 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008203 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003771 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.007372 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011604 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003025 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013259 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.004763 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006340 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004716 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | 0.004527 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | 0.003941 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | -0.003771 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | 0.007372 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.007304 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.004120 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.012744 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | -0.011604 | | 7 3 3 3 | 2 1 1 1 | 17 13 | (-) 293 | 0.003341 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | -0.004751 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | -0.003776 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | 0.003598 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | -0.003589 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005257 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008203 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.003454 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013259 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.002993 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | -0.004763 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003025 | | 5 5 1 5 | 6 2 1 1 | 6 16 | (-) 351 | -0.003341 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004530 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | 0.004736 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | -0.004530 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.006340 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | -0.004716 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004736 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004694 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004720 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003529 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004928 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003366 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.003030 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007602 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003117 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011358 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003359 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.005178 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.005905 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003979 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003599 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004193 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003138 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004488 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003255 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005027 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.002953 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003188 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.004100 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003335 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.005103 | | 5 1 2 2 | 3 4 1 1 | 9 8 | (-) 574 | -0.004664 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006678 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003706 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010414 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | -0.004999 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003423 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.004166 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.012054 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003845 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004820 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | -0.003261 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | 0.004091 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005188 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | -0.004694 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | -0.004720 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | 0.003529 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | 0.004928 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | 0.005178 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | 0.003366 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | 0.003030 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | -0.003255 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | 0.007602 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | 0.003117 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | 0.011358 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | 0.003359 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | 0.005905 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | 0.003979 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | 0.003599 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | 0.004193 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | 0.004488 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | -0.003138 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | 0.004999 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005027 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.004100 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | -0.003188 | | 7 1 1 3 | 2 4 1 1 | 2 9 | (-) 777 | 0.004664 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.010414 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003261 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | 0.004091 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.004166 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | 0.012054 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | 0.003845 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.004820 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003335 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.005103 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | -0.003423 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | 0.006678 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | 0.002953 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003706 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | -0.005188 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | 0.004672 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | 0.006732 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (+) 866 | 0.003256 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | 0.004603 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | -0.003802 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | 0.003900 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | 0.006864 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003529 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.004672 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | -0.006732 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (+) 887 | -0.003256 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | -0.004603 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | 0.007304 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | 0.003802 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.002993 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | -0.004120 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | -0.003900 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | -0.006864 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.003454 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002948 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.418193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.418251 11.381199 Converged root to diff. -0.000058 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.753676702976833 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3812 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4824 % Double Excitation Contribution (+/-): 0.1275 % / 0.3901 % ||T1||/||T2|| : 13.8642 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 | | 0.692679 | | 7 3 | 1 1 | 16 | | 0.692679 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003412 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | -0.003412 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.004053 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.004617 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | 0.004053 | | 7 1 3 1 | 1 1 1 2 | 16 6 | (-) 131 | -0.003264 | | 7 1 3 1 | 3 1 1 2 | 18 6 | (-) 133 | -0.003264 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | -0.004617 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.004250 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.003091 | | 5 2 1 2 | 4 2 1 1 | 4 12 | (-) 257 | 0.003429 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | 0.003764 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (+) 266 | -0.003376 | | 6 2 2 2 | 1 2 1 1 | 13 12 | (-) 266 | 0.003831 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005430 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008306 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (+) 246 | 0.003630 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.006517 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.011664 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009215 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003117 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.006809 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.004404 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.004250 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.003764 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (+) 306 | 0.003630 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.006517 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.009215 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.009839 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.011664 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003091 | | 7 3 3 3 | 3 2 1 1 | 18 14 | (-) 317 | 0.003429 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (+) 326 | -0.003376 | | 5 5 1 5 | 4 1 1 1 | 4 15 | (-) 326 | 0.003831 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | 0.005430 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | -0.008306 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | 0.010231 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003856 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | -0.003117 | | 5 5 1 5 | 1 4 1 1 | 1 18 | (-) 392 | 0.004722 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004953 | | 5 5 1 5 | 3 4 1 1 | 3 18 | (-) 394 | 0.004722 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | -0.006809 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.004404 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004953 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.004571 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.004638 | | 6 2 1 1 | 3 1 1 1 | 3 1 | (-) 463 | -0.003475 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.004975 | | 6 2 1 1 | 2 1 2 1 | 5 1 | (-) 465 | -0.003344 | | 6 2 1 1 | 2 2 2 1 | 5 2 | (-) 480 | 0.002997 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.007662 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | -0.003105 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.007662 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.011143 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003305 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.011143 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.006118 | | 5 2 2 1 | 6 1 1 1 | 12 1 | (-) 472 | -0.003794 | | 5 2 2 1 | 2 2 1 1 | 8 2 | (-) 483 | -0.002997 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003293 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | -0.004087 | | 8 2 3 1 | 1 2 1 2 | 13 4 | (-) 518 | 0.003134 | | 2 2 5 1 | 1 1 1 2 | 14 3 | (-) 504 | -0.004539 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | 0.003066 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005146 | | 6 1 1 2 | 1 4 1 1 | 1 8 | (+) 566 | -0.003157 | | 6 1 1 2 | 3 4 1 1 | 3 8 | (+) 568 | 0.003280 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003083 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003859 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.004876 | | 5 1 2 2 | 4 4 1 1 | 10 8 | (-) 575 | -0.006526 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.010633 | | 8 1 3 2 | 1 3 1 1 | 13 7 | (+) 563 | 0.003740 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003755 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.011456 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (+) 550 | -0.003746 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.004720 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.010633 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 | | 5 6 2 5 | 2 3 1 1 | 8 13 | (+) 648 | -0.002984 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.007933 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.005273 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.004571 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004638 | | 7 3 1 1 | 3 1 1 1 | 3 1 | (-) 658 | -0.003475 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.004975 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.011143 | | 7 3 1 1 | 3 1 2 1 | 6 1 | (-) 661 | -0.003344 | | 7 3 1 1 | 3 2 1 1 | 3 2 | (-) 673 | -0.002997 | | 7 3 1 1 | 3 2 2 1 | 6 2 | (-) 676 | -0.002997 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.003066 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.007662 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003105 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011143 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003305 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.006118 | | 5 3 3 1 | 5 1 1 1 | 12 1 | (-) 667 | -0.003794 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003293 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.004087 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.007662 | | 3 3 5 1 | 2 1 1 2 | 15 3 | (-) 700 | -0.004539 | | 3 3 5 1 | 1 2 1 2 | 14 4 | (-) 714 | 0.003134 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | 0.005146 | | 7 1 1 3 | 1 4 1 1 | 1 9 | (+) 776 | 0.003280 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | 0.010633 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003083 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003755 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.011456 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (+) 758 | -0.003746 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | -0.004720 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | 0.003859 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | -0.004876 | | 5 1 3 3 | 4 3 1 1 | 11 8 | (+) 771 | 0.003740 | | 5 1 3 3 | 1 4 1 1 | 8 9 | (-) 783 | -0.006526 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.010633 | | 3 1 5 3 | 1 3 1 1 | 14 8 | (+) 774 | -0.003157 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | 0.003083 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | -0.007933 | | 5 7 3 5 | 2 3 1 1 | 9 13 | (+) 844 | -0.002984 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.005273 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.003764 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | -0.003764 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | 0.003856 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.009839 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | -0.010231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.002878 ******************************************************************************* -------------------------- 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= 1.060723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4406864702 11.9916888575 2 0.9582146452 26.0743468661 3 1.0138215952 27.5874889471 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.731241600651060 @@ 6 2 -108.213713425681846 @@ 6 3 -108.158106475687831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3204 % Double Excitation Contribution : 6.6796 % ||T1||/||T2|| : 3.7378 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 | | 0.956491 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164755 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105683 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2495 % Double Excitation Contribution : 8.7505 % ||T1||/||T2|| : 3.2292 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 | | 0.946174 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.142321 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059952 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059652 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.086864 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191049 Printed all double excitations greater than 0.059163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7735 % Double Excitation Contribution : 69.2265 % ||T1||/||T2|| : 0.6667 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 | | 0.279437 | | 5 2 | 1 1 | 7 | | -0.165548 | | 6 1 | 1 1 | 1 | | 0.422468 | | 6 1 | 1 2 | 4 | | -0.111482 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.581587 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.172476 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.503043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.110948 Printed all double excitations greater than 0.166405 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= 1.013822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440717 11.992509 2 0.958378 26.078797 3 1.014817 27.614578 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= 1.014817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440716 11.992502 2 0.958375 26.078714 3 1.014797 27.614026 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.157131257837392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3430 % Double Excitation Contribution : 6.6570 % ||T1||/||T2|| : 3.7446 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 | | 0.956611 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.164407 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105434 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193228 Printed all double excitations greater than 0.051602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3278 % Double Excitation Contribution : 8.6722 % ||T1||/||T2|| : 3.2452 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 | | 0.946691 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.140621 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059909 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059447 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.086789 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.095264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.191131 Printed all double excitations greater than 0.058897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0587 % Double Excitation Contribution : 68.9413 % ||T1||/||T2|| : 0.6712 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 | | 0.283737 | | 5 2 | 1 1 | 7 | | -0.163361 | | 6 1 | 1 1 | 1 | | 0.423705 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.580618 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.172088 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.501498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.111461 Printed all double excitations greater than 0.166062 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= 0.958375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440754 11.993520 2 0.958563 26.083833 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= 0.958563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440754 11.993518 2 0.958563 26.083818 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.213365366732845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3692 % Double Excitation Contribution : 6.6308 % ||T1||/||T2|| : 3.7525 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 | | 0.956749 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.163997 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.105144 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.059674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193255 Printed all double excitations greater than 0.051501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4171 % Double Excitation Contribution : 8.5829 % ||T1||/||T2|| : 3.2636 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 | | 0.947279 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.138700 | | 6 1 1 1 | 3 4 2 2 | 6 9 | 425 | 0.059856 | | 2 1 5 1 | 2 5 1 1 | 15 5 | 374 | 0.059293 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.086693 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.094763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058593 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441121 12.003513 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441121 12.003509 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 -108.730807206051395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5645 % Double Excitation Contribution : 6.4355 % ||T1||/||T2|| : 3.8130 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 | | 0.957785 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.160956 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.102923 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.058601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193457 Printed all double excitations greater than 0.050737 ******************************************************************************* -------------------------- 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= 1.027724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3827861987 10.4161423241 2 0.9360402718 25.4709514732 3 0.9543312839 25.9686752309 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.789141872145379 @@ 6 2 -108.235887799035453 @@ 6 3 -108.217596786938174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6661 % Double Excitation Contribution (+/-): 0.2566 % / 1.0773 % ||T1||/||T2|| : 8.6006 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 | | 0.981829 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.033021 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.059105 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032760 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6701 % Double Excitation Contribution (+/-): 0.8223 % / 4.5076 % ||T1||/||T2|| : 4.2145 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 | | 0.962613 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.142625 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.050034 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.074163 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.089224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194597 Printed all double excitations greater than 0.046173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6114 % Double Excitation Contribution (+/-): 11.0881 % / 49.3004 % ||T1||/||T2|| : 0.8099 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 | | 0.224623 | | 5 2 | 1 1 | 7 | | 0.504933 | | 6 1 | 1 1 | 1 | | -0.278207 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.401544 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.321113 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.527920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.125875 Printed all double excitations greater than 0.155420 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.954331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382852 10.417942 2 0.936434 25.481658 3 0.955992 26.013857 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.955992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382853 10.417956 2 0.936428 25.481511 3 0.955959 26.012972 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.215968911832533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6715 % Double Excitation Contribution (+/-): 0.2556 % / 1.0729 % ||T1||/||T2|| : 8.6182 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 | | 0.981860 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032937 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.058928 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032649 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1477 % Double Excitation Contribution (+/-): 0.7346 % / 4.1177 % ||T1||/||T2|| : 4.4282 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 | | 0.964678 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.134579 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.050929 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.068397 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.080645 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9240 % Double Excitation Contribution (+/-): 11.5314 % / 51.5446 % ||T1||/||T2|| : 0.7651 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 | | 0.229675 | | 5 2 | 1 1 | 7 | | 0.472834 | | 6 1 | 1 1 | 1 | | -0.282424 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.412839 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.327567 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.539324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.121530 Printed all double excitations greater than 0.158841 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= 0.936428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382848 10.417824 2 0.936524 25.484123 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.235403757106525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6716 % Double Excitation Contribution (+/-): 0.2555 % / 1.0728 % ||T1||/||T2|| : 8.6186 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 | | 0.981860 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032938 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.058925 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032647 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.026448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2553 % Double Excitation Contribution (+/-): 0.7142 % / 4.0305 % ||T1||/||T2|| : 4.4807 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 | | 0.965124 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.132673 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.051081 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.066983 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.078705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195198 Printed all double excitations greater than 0.043564 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383345 10.431353 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383345 10.431355 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 -108.788582819585585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7059 % Double Excitation Contribution (+/-): 0.2494 % / 1.0447 % ||T1||/||T2|| : 8.7336 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 | | 0.982051 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.032391 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.057731 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031956 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.025895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022751 ******************************************************************************* -------------------------- 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= 1.060723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4406864702 11.9916888575 2 0.9582146452 26.0743468661 3 1.0138215952 27.5874889471 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.731241600651060 @@ 7 2 -108.213713425681846 @@ 7 3 -108.158106475687831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9917 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3204 % Double Excitation Contribution : 6.6796 % ||T1||/||T2|| : 3.7378 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 | | 0.956491 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105683 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164755 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193205 Printed all double excitations greater than 0.051690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2495 % Double Excitation Contribution : 8.7505 % ||T1||/||T2|| : 3.2292 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 | | 0.946174 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.142321 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059952 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059652 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.086864 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.095507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191049 Printed all double excitations greater than 0.059163 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.5875 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.7735 % Double Excitation Contribution : 69.2265 % ||T1||/||T2|| : 0.6667 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 | | 0.279437 | | 5 3 | 1 1 | 8 | | -0.165548 | | 7 1 | 1 1 | 1 | | 0.422468 | | 7 1 | 1 2 | 4 | | -0.111482 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.172476 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.581587 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.503043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.110948 Printed all double excitations greater than 0.166405 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= 1.013822 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440717 11.992509 2 0.958378 26.078797 3 1.014817 27.614578 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= 1.014817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440716 11.992502 2 0.958375 26.078714 3 1.014797 27.614026 Converged root to diff. 0.000020 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.157131257837392 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3430 % Double Excitation Contribution : 6.6570 % ||T1||/||T2|| : 3.7446 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 | | 0.956611 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105434 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.164407 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059821 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193228 Printed all double excitations greater than 0.051602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0787 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3278 % Double Excitation Contribution : 8.6722 % ||T1||/||T2|| : 3.2452 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 | | 0.946691 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.140621 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059909 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059447 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.086789 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.095264 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9694 Printed all single excitations greater than 0.191131 Printed all double excitations greater than 0.058897 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.6140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.0587 % Double Excitation Contribution : 68.9413 % ||T1||/||T2|| : 0.6712 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 | | 0.283737 | | 5 3 | 1 1 | 8 | | -0.163361 | | 7 1 | 1 1 | 1 | | 0.423705 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.172088 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.580618 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.501498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.111461 Printed all double excitations greater than 0.166062 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= 0.958375 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440754 11.993520 2 0.958563 26.083833 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= 0.958563 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.440754 11.993518 2 0.958563 26.083818 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.213365366732845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3692 % Double Excitation Contribution : 6.6308 % ||T1||/||T2|| : 3.7525 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 | | 0.956749 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.105144 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.163997 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.059674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.193255 Printed all double excitations greater than 0.051501 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4171 % Double Excitation Contribution : 8.5829 % ||T1||/||T2|| : 3.2636 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 | | 0.947279 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.138700 | | 5 1 3 1 | 4 5 1 2 | 11 10 | 550 | 0.059856 | | 3 1 5 1 | 2 5 1 1 | 15 5 | 479 | 0.059293 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.086693 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.094763 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191225 Printed all double excitations greater than 0.058593 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.440754 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441121 12.003513 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.441121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.441121 12.003509 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 -108.730807206051395 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.0035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5645 % Double Excitation Contribution : 6.4355 % ||T1||/||T2|| : 3.8130 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 | | 0.957785 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.102923 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.160956 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.058601 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.193457 Printed all double excitations greater than 0.050737 ******************************************************************************* -------------------------- 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= 1.027724 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3827861987 10.4161423241 2 0.9360402718 25.4709514732 3 0.9543312839 25.9686752309 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.789141872145379 @@ 7 2 -108.235887799035453 @@ 7 3 -108.217596786938174 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6661 % Double Excitation Contribution (+/-): 0.2566 % / 1.0773 % ||T1||/||T2|| : 8.6006 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 | | 0.981829 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032760 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.059105 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.033021 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198662 Printed all double excitations greater than 0.023099 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4710 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6701 % Double Excitation Contribution (+/-): 0.8223 % / 4.5076 % ||T1||/||T2|| : 4.2145 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 | | 0.962613 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.074163 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.142625 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.089224 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.050034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.194597 Printed all double excitations greater than 0.046173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6114 % Double Excitation Contribution (+/-): 11.0881 % / 49.3004 % ||T1||/||T2|| : 0.8099 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 | | 0.224623 | | 5 3 | 1 1 | 8 | | 0.504933 | | 7 1 | 1 1 | 1 | | -0.278207 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.321113 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.401544 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.527920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9622 Printed all single excitations greater than 0.125875 Printed all double excitations greater than 0.155420 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.954331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382852 10.417942 2 0.936434 25.481658 3 0.955992 26.013857 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.955992 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382853 10.417956 2 0.936428 25.481511 3 0.955959 26.012972 Converged root to diff. 0.000033 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.215968911832533 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6715 % Double Excitation Contribution (+/-): 0.2556 % / 1.0729 % ||T1||/||T2|| : 8.6182 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 | | 0.981860 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032649 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.058928 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032937 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023052 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1477 % Double Excitation Contribution (+/-): 0.7346 % / 4.1177 % ||T1||/||T2|| : 4.4282 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 | | 0.964678 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.068397 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.134579 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.080645 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.050929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.195087 Printed all double excitations greater than 0.044056 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0130 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 36.9240 % Double Excitation Contribution (+/-): 11.5314 % / 51.5446 % ||T1||/||T2|| : 0.7651 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 | | 0.229675 | | 5 3 | 1 1 | 8 | | 0.472834 | | 7 1 | 1 1 | 1 | | -0.282424 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.327567 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.412839 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.539324 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9616 Printed all single excitations greater than 0.121530 Printed all double excitations greater than 0.158841 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= 0.936428 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.382848 10.417824 2 0.936524 25.484123 Converged root to diff. -0.000096 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.235403757106525 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6716 % Double Excitation Contribution (+/-): 0.2555 % / 1.0728 % ||T1||/||T2|| : 8.6186 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 | | 0.981860 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032647 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.058925 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032938 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.026448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198667 Printed all double excitations greater than 0.023051 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.4841 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2553 % Double Excitation Contribution (+/-): 0.7142 % / 4.0305 % ||T1||/||T2|| : 4.4807 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 | | 0.965124 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.066983 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.132673 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.078705 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.051081 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.195198 Printed all double excitations greater than 0.043564 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.382848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383345 10.431353 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.383345 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.383345 10.431355 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 -108.788582819585585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.4314 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7059 % Double Excitation Contribution (+/-): 0.2494 % / 1.0447 % ||T1||/||T2|| : 8.7336 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 | | 0.982051 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031956 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.057731 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.032391 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.025895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022751 ******************************************************************************* -------------------------- 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= 1.143099 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5033125348 13.6958307624 2 0.5139440271 13.9851283832 3 1.0464001118 28.4739954785 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.668615536072338 @@ 8 2 -108.657984043802728 @@ 8 3 -108.125527959117150 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.6958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9851 % Double Excitation Contribution : 2.0149 % ||T1||/||T2|| : 6.9735 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 | | 0.693053 | | 7 2 | 1 1 | 3 | | -0.693053 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006356 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006356 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005997 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005997 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007568 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008863 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007568 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008863 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013034 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009278 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.012946 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013738 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007353 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020493 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013839 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014134 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007532 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012084 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008934 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008934 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014134 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007532 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013034 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009278 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007353 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020493 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.012946 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013738 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013839 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012084 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008982 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008661 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008982 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008661 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009333 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009634 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007302 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009587 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022108 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015228 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022108 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011697 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008200 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008410 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015228 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007108 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005789 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005924 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006042 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008323 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009241 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006179 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009977 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009977 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008323 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009241 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021390 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021390 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006179 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010956 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009333 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009634 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007302 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009587 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015228 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015228 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022108 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022108 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011697 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008200 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008410 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005789 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007108 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005924 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006042 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008323 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009241 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006179 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009241 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009977 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009977 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008323 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021390 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006179 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021390 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010956 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015998 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010683 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020139 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009278 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007618 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013839 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007111 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016210 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012694 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008958 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005827 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013034 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.013217 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017054 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007624 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018089 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010299 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013034 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015998 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009278 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013839 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007624 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010299 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.013217 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017054 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010683 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007618 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007111 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016210 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008958 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005827 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020139 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018089 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197975 Printed all double excitations greater than 0.005678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9851 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3560 % Double Excitation Contribution : 3.6440 % ||T1||/||T2|| : 5.1422 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 | | 0.688625 | | 7 2 | 1 1 | 3 | | 0.688625 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.080685 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041737 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.080685 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041737 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196322 Printed all double excitations greater than 0.038179 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.4740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0175 % Double Excitation Contribution : 99.9825 % ||T1||/||T2|| : 0.0132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | 0.009334 | | 7 2 | 1 1 | 3 | | -0.009334 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.681308 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.681308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.002643 Printed all double excitations greater than 0.199983 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 1.046400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503631 13.704490 2 0.514384 13.997108 3 1.049229 28.550969 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= 1.049229 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.503622 13.704258 2 0.514372 13.996784 3 1.049149 28.548795 Converged root to diff. 0.000080 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.122779130025478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9873 % Double Excitation Contribution : 2.0127 % ||T1||/||T2|| : 6.9775 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 | | 0.693056 | | 7 2 | 1 1 | 3 | | -0.693056 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006358 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006358 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005994 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005994 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007567 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008866 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007567 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008866 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.013025 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009272 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.012954 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013762 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007363 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020508 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013832 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014125 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007537 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012076 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008937 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008937 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014125 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007537 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.013025 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009272 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007363 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020508 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.012954 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013762 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013832 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012076 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008984 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008668 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008984 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008668 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009326 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009630 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007284 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009583 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022096 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015220 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022096 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011674 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008189 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008409 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015220 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007093 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005786 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005925 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006037 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008322 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009240 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006179 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009973 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009973 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008322 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009240 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021382 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021382 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006179 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010954 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009326 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009630 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007284 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009583 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015220 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015220 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022096 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022096 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011674 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008189 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008409 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005786 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007093 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005925 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006037 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008322 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009240 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006179 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009240 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009973 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009973 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008322 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021382 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006179 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021382 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010954 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015942 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010647 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020113 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009272 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007607 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013832 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007098 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016192 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012677 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008953 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005823 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.013025 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.013157 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017078 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007566 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.018064 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010332 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.013025 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015942 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009272 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013832 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007566 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010332 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.013157 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017078 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010647 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007607 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007098 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016192 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008953 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005823 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020113 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.018064 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012677 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.005675 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9968 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3813 % Double Excitation Contribution : 3.6187 % ||T1||/||T2|| : 5.1608 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 | | 0.688705 | | 7 2 | 1 1 | 3 | | 0.688705 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.079998 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041654 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.079998 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196348 Printed all double excitations greater than 0.038046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.5488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0170 % Double Excitation Contribution : 99.9830 % ||T1||/||T2|| : 0.0130 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 | | 0.009210 | | 7 2 | 1 1 | 3 | | -0.009210 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.681311 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | -0.681311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9636 Printed all single excitations greater than 0.002607 Printed all double excitations greater than 0.199983 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.514372 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505045 13.742987 2 0.516277 14.048608 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= 0.516277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505041 13.742877 2 0.516271 14.048462 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.655656571747315 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9973 % Double Excitation Contribution : 2.0027 % ||T1||/||T2|| : 6.9951 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 | | 0.693048 | | 7 2 | 1 1 | 3 | | -0.693048 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006372 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006372 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005981 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005981 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007568 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008879 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007568 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008879 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012988 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009234 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013016 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013859 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007429 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020561 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013796 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014102 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007557 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012055 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008943 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008943 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014102 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007557 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012988 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009234 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007429 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020561 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013016 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013859 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013796 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012055 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008997 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008695 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008997 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008695 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009305 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009614 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007203 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009579 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022050 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015184 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022050 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011568 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008133 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008397 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015184 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007042 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005777 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005929 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006009 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008323 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009235 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006180 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009955 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009955 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008323 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009235 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021344 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021344 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006180 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010950 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009305 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009614 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007203 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009579 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015184 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015184 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022050 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022050 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011568 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008133 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008397 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005777 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007042 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005929 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006009 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008323 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009235 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006180 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009235 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009955 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009955 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008323 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021344 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006180 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021344 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010950 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015650 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010460 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020026 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009234 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007545 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013796 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007062 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016124 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012615 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008939 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005809 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012988 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012848 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017177 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007260 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.017980 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010475 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012988 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015650 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009234 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013796 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007260 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010475 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012848 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017177 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010460 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007545 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007062 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016124 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008939 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005809 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020026 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.017980 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.005661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4859 % Double Excitation Contribution : 3.5141 % ||T1||/||T2|| : 5.2399 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 | | 0.689042 | | 7 2 | 1 1 | 3 | | 0.689042 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.077162 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.041288 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.077162 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.041288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196454 Printed all double excitations greater than 0.037492 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.505041 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.505065 13.743523 Converged root to diff. -0.000024 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.666862868049435 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.7435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9973 % Double Excitation Contribution : 2.0027 % ||T1||/||T2|| : 6.9951 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 | | 0.693048 | | 7 2 | 1 1 | 3 | | -0.693048 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.006372 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.006372 | | 1 4 5 1 | 4 1 1 2 | 22 2 | 45 | 0.005981 | | 5 3 1 2 | 1 1 1 1 | 1 3 | 47 | -0.005981 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.007568 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.008879 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.007568 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.008879 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | 0.012988 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | 0.009234 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.013016 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | 0.013859 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | 0.007429 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | -0.020561 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | 0.013796 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014102 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.007557 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.012055 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.008943 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.008943 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014102 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.007557 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | -0.012988 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | -0.009234 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.007429 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | 0.020561 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | 0.013016 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | -0.013859 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | -0.013796 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.012055 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | 0.008997 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | -0.008695 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | -0.008997 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | 0.008695 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | -0.009305 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | -0.009614 | | 6 3 1 1 | 3 1 1 1 | 3 1 | 164 | 0.007203 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | 0.009579 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | 0.022050 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | 0.015184 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | 0.022050 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.011568 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.008133 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | 0.008397 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | 0.015184 | | 2 3 5 1 | 2 1 1 2 | 15 3 | 206 | 0.007042 | | 2 3 5 1 | 1 2 1 2 | 14 4 | 220 | 0.005777 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | -0.005929 | | 6 1 1 3 | 1 2 2 1 | 4 7 | 255 | -0.006009 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.008323 | | 6 1 1 3 | 1 3 2 1 | 4 8 | 270 | -0.009235 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006180 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | -0.009955 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | -0.009955 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.008323 | | 5 1 2 3 | 1 3 1 1 | 7 8 | 273 | -0.009235 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.021344 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | -0.021344 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | -0.006180 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | -0.010950 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | 0.009305 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | 0.009614 | | 7 2 1 1 | 3 1 1 1 | 3 1 | 359 | -0.007203 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | -0.009579 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | 0.015184 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | -0.015184 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | 0.022050 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | -0.022050 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | -0.011568 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.008133 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | -0.008397 | | 5 2 3 1 | 6 2 1 2 | 13 4 | 414 | -0.005777 | | 3 2 5 1 | 1 1 1 2 | 14 3 | 400 | -0.007042 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | 0.005929 | | 7 1 1 2 | 2 4 1 1 | 2 8 | 463 | 0.006009 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.008323 | | 7 1 1 2 | 1 5 2 1 | 4 9 | 480 | -0.009235 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | 0.006180 | | 8 1 2 2 | 1 5 1 1 | 7 9 | 483 | 0.009235 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | -0.009955 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | 0.009955 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.008323 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | 0.021344 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006180 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.021344 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | 0.010950 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | -0.015650 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | 0.010460 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020026 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | 0.009234 | | 7 1 2 1 | 1 2 1 2 | 3 7 | 608 | 0.007545 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013796 | | 7 1 2 1 | 1 3 1 2 | 3 8 | 617 | 0.007062 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016124 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.012615 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | 0.008939 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | -0.005809 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | 0.012988 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.012848 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | 0.017177 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.007260 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.017980 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | 0.010475 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | 0.012988 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | 0.015650 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | 0.009234 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013796 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.007260 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | -0.010475 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.012848 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | -0.017177 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | -0.010460 | | 4 3 5 3 | 1 1 1 1 | 9 13 | 668 | -0.007545 | | 4 3 5 3 | 1 2 1 1 | 9 14 | 677 | -0.007062 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016124 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | -0.008939 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | 0.005809 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020026 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.017980 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.012615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.197987 Printed all double excitations greater than 0.005661 ******************************************************************************* -------------------------- 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= 0.963549 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4637656949 12.6197065086 2 0.4935325106 13.4297027658 3 0.8861420730 24.1131524129 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.708162375933000 @@ 8 2 -108.678395560289189 @@ 8 3 -108.285785997885597 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4528 % Double Excitation Contribution (+/-): 0.0962 % / 0.4510 % ||T1||/||T2|| : 13.4818 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 | | 0.695727 | | 7 2 | 1 1 | 3 | | 0.695727 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003485 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003485 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003106 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003106 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003968 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004627 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003968 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004627 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003950 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004253 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006214 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007137 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008249 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003680 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003449 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006850 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004334 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002989 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004334 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003680 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003449 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003950 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007421 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007137 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004158 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008249 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004253 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006214 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003476 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006850 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004731 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004519 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004731 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004519 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004703 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004729 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003565 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004932 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011388 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003388 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003033 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003260 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003118 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005192 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003362 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005951 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.004001 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003604 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004195 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007623 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004517 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003146 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005021 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003256 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004093 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005010 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004104 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003376 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005144 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004668 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006708 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003908 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003429 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004252 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012175 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003864 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004846 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010441 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005192 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003712 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004703 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004729 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003565 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004932 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003388 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003118 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007623 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005192 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003362 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011388 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005951 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.004001 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003033 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003604 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004195 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003146 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004517 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003260 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005021 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004104 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004668 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003712 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005010 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004252 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012175 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003864 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004846 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003376 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005144 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003429 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006708 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010441 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003256 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004093 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003908 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005192 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003869 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007478 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004803 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010011 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004551 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003258 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004622 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003800 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006881 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003616 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003609 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005279 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008232 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006371 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004720 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004679 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006751 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008415 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005986 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003645 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006089 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004928 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004551 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004679 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006751 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003869 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007478 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003258 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004622 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006881 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007421 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003645 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004158 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004928 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008415 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005986 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004803 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003800 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003616 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003609 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005279 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008232 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004720 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003476 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010011 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002989 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006089 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199452 Printed all double excitations greater than 0.002959 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9340 % Double Excitation Contribution (+/-): 0.1225 % / 0.9435 % ||T1||/||T2|| : 9.6339 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 | | 0.696124 | | 7 2 | 1 1 | 3 | | -0.696124 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.041083 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021213 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.041083 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198931 Printed all double excitations greater than 0.020649 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2340 % Double Excitation Contribution (+/-): 0.4513 % / 98.3148 % ||T1||/||T2|| : 0.1118 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 | | -0.069904 | | 8 1 | 1 2 | 2 | | 0.086173 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.687028 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.687028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.022217 Printed all double excitations greater than 0.198762 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= 0.886142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463947 12.624652 2 0.493832 13.437842 3 0.887793 24.158067 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= 0.887793 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.463944 12.624564 2 0.493827 13.437715 3 0.887759 24.157148 Converged root to diff. 0.000034 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.284169171767459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4536 % Double Excitation Contribution (+/-): 0.0960 % / 0.4504 % ||T1||/||T2|| : 13.4912 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 | | 0.695727 | | 7 2 | 1 1 | 3 | | 0.695727 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003486 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003486 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003106 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003106 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003969 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004627 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003969 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004627 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003948 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004253 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006220 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007131 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008252 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003679 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003449 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006845 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002989 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004333 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003679 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003449 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003948 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007396 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007131 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004151 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008252 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004253 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006220 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003474 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006845 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004733 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004521 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004733 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004521 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004700 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004727 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003557 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004930 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011381 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003383 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003033 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003261 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003117 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005189 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003361 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005942 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003998 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003603 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004195 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007618 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004515 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003145 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005022 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003257 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004092 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005008 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004103 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003368 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005135 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004667 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006702 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003906 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003428 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004232 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012156 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003862 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004843 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010435 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005191 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003709 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004700 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004727 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003557 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004930 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003383 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003117 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007618 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005189 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003361 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011381 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005942 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003998 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003033 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003603 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004195 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003145 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004515 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003261 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005022 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004103 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004667 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003709 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005008 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004232 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012156 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003862 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004843 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003368 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005135 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003428 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006702 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010435 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003257 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004092 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003906 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005191 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003853 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007464 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004798 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.010004 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004547 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003257 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004618 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003796 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006878 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003613 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003605 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005277 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008228 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006365 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004720 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004677 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006747 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008391 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.005992 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003626 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006084 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004935 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004547 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004677 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006747 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003853 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007464 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003257 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004618 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006878 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007396 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003626 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004151 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004935 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008391 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.005992 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004798 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003796 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003613 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003605 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005277 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008228 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004720 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003474 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.010004 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002989 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006084 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199453 Printed all double excitations greater than 0.002957 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9394 % Double Excitation Contribution (+/-): 0.1223 % / 0.9383 % ||T1||/||T2|| : 9.6587 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 | | 0.696137 | | 7 2 | 1 1 | 3 | | -0.696137 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.040823 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021180 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.040823 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021180 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198937 Printed all double excitations greater than 0.020597 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 24.1571 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2395 % Double Excitation Contribution (+/-): 0.4497 % / 98.3108 % ||T1||/||T2|| : 0.1120 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 | | -0.070116 | | 8 1 | 1 2 | 2 | | 0.086327 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | 0.687007 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.687007 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.022267 Printed all double excitations greater than 0.198757 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= 0.493827 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464721 12.645708 2 0.495120 13.472910 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= 0.495120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464719 12.645654 2 0.495118 13.472835 Converged root to diff. 0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.676810468009037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4567 % Double Excitation Contribution (+/-): 0.0952 % / 0.4480 % ||T1||/||T2|| : 13.5304 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 | | 0.695705 | | 7 2 | 1 1 | 3 | | 0.695705 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003490 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003490 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003103 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003103 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003969 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004630 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003969 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004630 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003942 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004262 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006241 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007120 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008259 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003672 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003455 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006827 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002993 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004333 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003672 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003455 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003942 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007309 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007120 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004121 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008259 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004262 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006241 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003456 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006827 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004736 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004529 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004736 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004529 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004695 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004721 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003530 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004929 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011359 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003367 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003030 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003256 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003117 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005179 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003359 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005907 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003980 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003599 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004194 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007603 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004490 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003138 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005027 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002953 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003261 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004091 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005000 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004101 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003336 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005105 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004664 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006679 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003901 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003423 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004169 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012060 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003846 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004821 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010415 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005188 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003706 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004695 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004721 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003530 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004929 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003367 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003117 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007603 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005179 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003359 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011359 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005907 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003980 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003030 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003599 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004194 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003138 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004490 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003256 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005027 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004101 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004664 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003706 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005000 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004169 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012060 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003846 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004821 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003336 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005105 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003423 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006679 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010415 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002953 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003261 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004091 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003901 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005188 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003776 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007379 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004754 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009966 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004529 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003256 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004604 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003778 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006865 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003599 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003590 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005258 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008205 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006341 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004717 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004673 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006733 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008293 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006020 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003545 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006061 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004964 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004529 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004673 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006733 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003776 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007379 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003256 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004604 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006865 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007309 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003545 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004121 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004964 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008293 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006020 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004754 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003778 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003599 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003590 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005258 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008205 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004717 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003456 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009966 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002993 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006061 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9626 % Double Excitation Contribution (+/-): 0.1213 % / 0.9161 % ||T1||/||T2|| : 9.7670 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 | | 0.696190 | | 7 2 | 1 1 | 3 | | -0.696190 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.039739 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.021034 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.039739 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.021034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198960 Printed all double excitations greater than 0.020371 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.464719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.464765 12.646901 Converged root to diff. -0.000046 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.707162979602913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.6469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4567 % Double Excitation Contribution (+/-): 0.0952 % / 0.4480 % ||T1||/||T2|| : 13.5304 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 | | 0.695705 | | 7 2 | 1 1 | 3 | | 0.695705 | +-----------------------------------------------------------------------------+ | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | -0.003490 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | -0.003490 | | 1 4 5 1 | 4 1 1 2 | 22 2 | (-) 45 | -0.003103 | | 5 3 1 2 | 1 1 1 1 | 1 3 | (-) 47 | -0.003103 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | 0.003969 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | -0.004630 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | 0.003969 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | -0.004630 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.003942 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.004262 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006241 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.007120 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008259 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | 0.003672 | | 5 2 1 3 | 3 1 1 1 | 3 5 | (-) 95 | -0.003455 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | 0.006827 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | -0.004333 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | -0.002993 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | -0.004333 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | 0.003672 | | 5 2 1 3 | 3 2 1 1 | 3 6 | (-) 118 | -0.003455 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.003942 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.007309 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.007120 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.004121 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008259 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.004262 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006241 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (+) 115 | -0.003456 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | 0.006827 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004736 | | 1 2 5 3 | 4 2 1 1 | 22 6 | (-) 137 | 0.004529 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004736 | | 5 8 1 5 | 1 1 1 1 | 1 7 | (-) 139 | 0.004529 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.004695 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004721 | | 6 3 1 1 | 3 1 1 1 | 3 1 | (-) 164 | -0.003530 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.004929 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011359 | | 6 3 1 1 | 3 1 2 1 | 6 1 | (-) 167 | -0.003367 | | 6 3 1 1 | 3 2 1 1 | 3 2 | (-) 179 | -0.003030 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.003256 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003117 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.005179 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003359 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.005907 | | 5 3 2 1 | 6 1 1 1 | 12 1 | (-) 173 | -0.003980 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003599 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.004194 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.007603 | | 2 3 5 1 | 2 1 1 2 | 15 3 | (-) 206 | -0.004490 | | 2 3 5 1 | 1 2 1 2 | 14 4 | (-) 220 | 0.003138 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | 0.005027 | | 6 1 1 3 | 1 3 1 1 | 1 8 | (+) 267 | -0.002953 | | 6 1 1 3 | 3 3 1 1 | 3 8 | (+) 269 | 0.003189 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | 0.003261 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | 0.004091 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005000 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | -0.004101 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | 0.003336 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | -0.005105 | | 5 1 2 3 | 1 3 1 1 | 7 8 | (-) 273 | -0.004664 | | 5 1 2 3 | 4 3 1 1 | 10 8 | (-) 276 | -0.006679 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | -0.003901 | | 8 1 3 3 | 1 2 1 1 | 13 7 | (+) 264 | 0.003423 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004169 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.012060 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (+) 251 | -0.003846 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | -0.004821 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.010415 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.005188 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003706 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.004695 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004721 | | 7 2 1 1 | 3 1 1 1 | 3 1 | (-) 359 | -0.003530 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.004929 | | 7 2 1 1 | 2 1 2 1 | 5 1 | (-) 361 | -0.003367 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003117 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.007603 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.005179 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003359 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011359 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.005907 | | 5 2 3 1 | 5 1 1 1 | 12 1 | (-) 368 | -0.003980 | | 5 2 3 1 | 1 2 1 1 | 8 2 | (-) 379 | -0.003030 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003599 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.004194 | | 5 2 3 1 | 6 2 1 2 | 13 4 | (-) 414 | 0.003138 | | 3 2 5 1 | 1 1 1 2 | 14 3 | (-) 400 | -0.004490 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.003256 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | 0.005027 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | 0.004101 | | 7 1 1 2 | 1 5 1 1 | 1 9 | (+) 477 | 0.003189 | | 7 1 1 2 | 1 5 2 1 | 4 9 | (-) 480 | 0.004664 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003706 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005000 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004169 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.012060 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (+) 459 | -0.003846 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | -0.004821 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | 0.003336 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | -0.005105 | | 5 1 3 2 | 4 4 1 1 | 11 8 | (+) 472 | 0.003423 | | 5 1 3 2 | 1 5 1 1 | 8 9 | (-) 484 | -0.006679 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.010415 | | 3 1 5 2 | 1 4 1 1 | 14 8 | (+) 475 | -0.002953 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | -0.003261 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | -0.004091 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | 0.003901 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.005188 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (+) 597 | 0.003776 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.007379 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.004754 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | -0.009966 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.004529 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (+) 599 | 0.003256 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.004604 | | 7 1 2 1 | 1 2 1 2 | 3 7 | (-) 608 | 0.003778 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | 0.006865 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (+) 617 | -0.003599 | | 7 1 2 1 | 1 3 1 2 | 3 8 | (-) 617 | 0.003590 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | 0.005258 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | -0.008205 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | -0.006341 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.004717 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004673 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006733 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.008293 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006020 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | 0.003545 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | -0.006061 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.004964 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.004529 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004673 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006733 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (+) 657 | 0.003776 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.007379 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (+) 659 | -0.003256 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.004604 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | -0.006865 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.007309 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | 0.003545 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.004121 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.004964 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.008293 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006020 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.004754 | | 4 3 5 3 | 1 1 1 1 | 9 13 | (-) 668 | 0.003778 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (+) 677 | -0.003599 | | 4 3 5 3 | 1 2 1 1 | 9 14 | (-) 677 | 0.003590 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | 0.005258 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | -0.008205 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.004717 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (+) 682 | 0.003456 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | -0.009966 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | 0.002993 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | -0.006061 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | -0.006341 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002948 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.8808190399 Total MP2 energy: -109.1528202374 Total CC2 energy: -109.1552043330 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9519351 | 25.90347 | 208925.599 | 95.87 | | ^1Ag | 2 | 0.9889808 | 26.91154 | 217056.190 | 95.49 | | ^1Ag | 3 | 1.0859332 | 29.54974 | 238334.780 | 97.80 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8703572 | 23.68362 | 191021.323 | 99.38 | | ^3Ag | 2 | 0.9610547 | 26.15163 | 210927.131 | 98.72 | | ^3Ag | 3 | 1.0099579 | 27.48235 | 221660.132 | 98.10 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5784700 | 15.74097 | 126959.494 | 95.03 | | ^1B3u | 2 | 0.9948074 | 27.07009 | 218334.986 | 96.17 | | ^1B3u | 3 | 1.0825906 | 29.45879 | 237601.173 | 98.04 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4710558 | 12.81808 | 103384.790 | 98.95 | | ^3B3u | 2 | 0.9690871 | 26.37020 | 212690.026 | 98.87 | | ^3B3u | 3 | 1.0451574 | 28.44018 | 229385.538 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5784700 | 15.74097 | 126959.494 | 95.03 | | ^1B2u | 2 | 0.9948074 | 27.07009 | 218334.986 | 96.17 | | ^1B2u | 3 | 1.0825906 | 29.45879 | 237601.173 | 98.04 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4710558 | 12.81808 | 103384.790 | 98.95 | | ^3B2u | 2 | 0.9690871 | 26.37020 | 212690.026 | 98.87 | | ^3B2u | 3 | 1.0451574 | 28.44018 | 229385.538 | 99.50 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0859327 | 29.54973 | 238334.666 | 97.57 | | ^1B1g | 2 | 1.0888665 | 29.62956 | 238978.574 | 97.77 | | ^1B1g | 3 | 1.7555597 | 47.77121 | 385300.820 | 34.72 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0621585 | 28.90280 | 233116.836 | 99.40 | | ^3B1g | 2 | 1.0894907 | 29.64655 | 239115.574 | 99.31 | | ^3B1g | 3 | 1.7921030 | 48.76560 | 393321.143 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5289127 | 14.39245 | 116082.909 | 98.23 | | ^1B1u | 2 | 0.7319757 | 19.91807 | 160650.092 | 97.89 | | ^1B1u | 3 | 0.8589125 | 23.37220 | 188509.508 | 95.88 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4280915 | 11.64896 | 93955.229 | 99.62 | | ^3B1u | 2 | 0.4721695 | 12.84838 | 103629.215 | 99.60 | | ^3B1u | 3 | 0.8083438 | 21.99615 | 177410.945 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4448733 | 12.10562 | 97638.403 | 96.28 | | ^1B2g | 2 | 0.9791887 | 26.64508 | 214907.078 | 97.05 | | ^1B2g | 3 | 1.0761565 | 29.28371 | 236189.055 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3863825 | 10.51400 | 84801.150 | 99.10 | | ^3B2g | 2 | 0.9558618 | 26.01032 | 209787.420 | 99.17 | | ^3B2g | 3 | 1.0582979 | 28.79775 | 232269.531 | 98.82 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4448733 | 12.10562 | 97638.403 | 96.28 | | ^1B3g | 2 | 0.9791887 | 26.64508 | 214907.078 | 97.05 | | ^1B3g | 3 | 1.0761565 | 29.28371 | 236189.055 | 95.64 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3863825 | 10.51400 | 84801.150 | 99.10 | | ^3B3g | 2 | 0.9558618 | 26.01032 | 209787.420 | 99.17 | | ^3B3g | 3 | 1.0582979 | 28.79775 | 232269.531 | 98.82 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5119946 | 13.93208 | 112369.821 | 98.60 | | ^1Au | 2 | 0.5289125 | 14.39244 | 116082.884 | 98.23 | | ^1Au | 3 | 1.3238715 | 36.02438 | 290556.213 | 95.44 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4721706 | 12.84842 | 103629.463 | 99.60 | | ^3Au | 2 | 0.5094119 | 13.86180 | 111802.988 | 99.45 | | ^3Au | 3 | 1.3053137 | 35.51939 | 286483.245 | 98.87 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.2032692517 2 ^1Ag -108.1662235526 3 ^1Ag -108.0692711613 1 ^3Ag -108.2848471361 2 ^3Ag -108.1941496034 3 ^3Ag -108.1452464521 1 ^1B3u -108.5767343113 2 ^1B3u -108.1603969309 3 ^1B3u -108.0726137204 1 ^3B3u -108.6841485665 2 ^3B3u -108.1861172604 3 ^3B3u -108.1100469098 1 ^1B2u -108.5767343113 2 ^1B2u -108.1603969309 3 ^1B2u -108.0726137204 1 ^3B2u -108.6841485665 2 ^3B2u -108.1861172604 3 ^3B2u -108.1100469098 1 ^1B1g -108.0692716809 2 ^1B1g -108.0663378237 3 ^1B1g -107.3996446074 1 ^3B1g -108.0930458652 2 ^3B1g -108.0657136022 3 ^3B1g -107.3631013277 1 ^1B1u -108.6262916765 2 ^1B1u -108.4232286481 3 ^1B1u -108.2962918080 1 ^3B1u -108.7271128092 2 ^3B1u -108.6830348822 3 ^3B1u -108.3468605807 1 ^1B2g -108.7103310333 2 ^1B2g -108.1760156282 3 ^1B2g -108.0790478066 1 ^3B2g -108.7688218610 2 ^3B2g -108.1993425056 3 ^3B2g -108.0969064712 1 ^1B3g -108.7103310333 2 ^1B3g -108.1760156282 3 ^1B3g -108.0790478066 1 ^3B3g -108.7688218610 2 ^3B3g -108.1993425056 3 ^3B3g -108.0969064712 1 ^1Au -108.6432097511 2 ^1Au -108.6262917929 3 ^1Au -107.8313328047 1 ^3Au -108.6830337548 2 ^3Au -108.6457924330 3 ^3Au -107.8498906135 Total SCF energy: -108.8808190399 Total RSTAR energy: -109.1552043330 Total CCSD energy: -109.1633077213 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.9362226 | 25.47591 | 205477.107 | 80.18 | | ^1Ag | 2 | 0.9380408 | 25.52539 | 205876.153 | 0.72 | | ^1Ag | 3 | 0.9671528 | 26.31757 | 212265.501 | 54.38 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8658942 | 23.56218 | 190041.819 | 98.97 | | ^3Ag | 2 | 0.9591160 | 26.09888 | 210501.639 | 98.57 | | ^3Ag | 3 | 1.0122985 | 27.54604 | 222173.833 | 98.24 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5650877 | 15.37682 | 124022.413 | 90.33 | | ^1B3u | 2 | 0.9849708 | 26.80242 | 216176.109 | 88.51 | | ^1B3u | 3 | 1.0391277 | 28.27610 | 228062.177 | 16.10 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4662356 | 12.68692 | 102326.883 | 98.51 | | ^3B3u | 2 | 0.9452437 | 25.72139 | 207457.017 | 65.47 | | ^3B3u | 3 | 0.9715147 | 26.43626 | 213222.819 | 86.57 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5650877 | 15.37682 | 124022.413 | 90.33 | | ^1B2u | 2 | 0.9849708 | 26.80242 | 216176.109 | 88.51 | | ^1B2u | 3 | 1.0391277 | 28.27610 | 228062.177 | 16.10 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4662356 | 12.68692 | 102326.883 | 98.51 | | ^3B2u | 2 | 0.9452437 | 25.72139 | 207457.017 | 65.47 | | ^3B2u | 3 | 0.9715147 | 26.43626 | 213222.819 | 86.57 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.9380407 | 25.52539 | 205876.146 | 0.37 | | ^1B1g | 2 | 1.0608373 | 28.86685 | 232826.863 | 88.99 | | ^1B1g | 3 | 1.0678958 | 29.05892 | 234376.025 | 92.61 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.9085402 | 24.72264 | 199401.534 | 0.00 | | ^3B1g | 2 | 1.0191269 | 27.73185 | 223672.502 | 27.55 | | ^3B1g | 3 | 1.0480894 | 28.51996 | 230029.037 | 96.04 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5207698 | 14.17087 | 114295.768 | 96.88 | | ^1B1u | 2 | 0.7318072 | 19.91349 | 160613.121 | 96.90 | | ^1B1u | 3 | 0.8597060 | 23.39379 | 188683.649 | 94.55 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4187682 | 11.39526 | 91908.985 | 99.51 | | ^3B1u | 2 | 0.4665142 | 12.69450 | 102388.037 | 99.48 | | ^3B1u | 3 | 0.8049703 | 21.90436 | 176670.568 | 98.41 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4418750 | 12.02403 | 96980.342 | 94.57 | | ^1B2g | 2 | 0.9661125 | 26.28926 | 212037.173 | 94.16 | | ^1B2g | 3 | 1.0607228 | 28.86373 | 232801.736 | 75.41 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3840892 | 10.45160 | 84297.834 | 98.88 | | ^3B2g | 2 | 0.9445320 | 25.70202 | 207300.805 | 98.38 | | ^3B2g | 3 | 1.0277244 | 27.96580 | 225559.427 | 59.70 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4418750 | 12.02403 | 96980.342 | 94.57 | | ^1B3g | 2 | 0.9661125 | 26.28926 | 212037.173 | 94.16 | | ^1B3g | 3 | 1.0607228 | 28.86373 | 232801.736 | 75.41 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3840892 | 10.45160 | 84297.834 | 98.88 | | ^3B3g | 2 | 0.9445320 | 25.70202 | 207300.805 | 98.38 | | ^3B3g | 3 | 1.0277244 | 27.96580 | 225559.427 | 59.70 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5081847 | 13.82841 | 111533.642 | 98.06 | | ^1Au | 2 | 0.5207696 | 14.17086 | 114295.706 | 96.88 | | ^1Au | 3 | 1.1430990 | 31.10531 | 250881.230 | 0.03 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4665145 | 12.69450 | 102388.092 | 99.48 | | ^3Au | 2 | 0.4996616 | 13.59648 | 109663.051 | 99.10 | | ^3Au | 3 | 0.9635485 | 26.21949 | 211474.457 | 1.58 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.2270851266 2 ^1Ag -108.2252669403 3 ^1Ag -108.1961549289 1 ^3Ag -108.2974134760 2 ^3Ag -108.2041916728 3 ^3Ag -108.1510092431 1 ^1B3u -108.5982200255 2 ^1B3u -108.1783368841 3 ^1B3u -108.1241799727 1 ^3B3u -108.6970721322 2 ^3B3u -108.2180639949 3 ^3B3u -108.1917930664 1 ^1B2u -108.5982200255 2 ^1B2u -108.1783368841 3 ^1B2u -108.1241799727 1 ^3B2u -108.6970721322 2 ^3B2u -108.2180639949 3 ^3B2u -108.1917930664 1 ^1B1g -108.2252669729 2 ^1B1g -108.1024704683 3 ^1B1g -108.0954119674 1 ^3B1g -108.2547674758 2 ^3B1g -108.1441808057 3 ^3B1g -108.1152183019 1 ^1B1u -108.6425378782 2 ^1B1u -108.4315004872 3 ^1B1u -108.3036017513 1 ^3B1u -108.7445395696 2 ^3B1u -108.6967934947 3 ^3B1u -108.3583373754 1 ^1B2g -108.7214327678 2 ^1B2g -108.1971952682 3 ^1B2g -108.1025849533 1 ^3B2g -108.7792185230 2 ^3B2g -108.2187757471 3 ^3B2g -108.1355833429 1 ^1B3g -108.7214327678 2 ^1B3g -108.1971952682 3 ^1B3g -108.1025849533 1 ^3B3g -108.7792185230 2 ^3B3g -108.2187757471 3 ^3B3g -108.1355833429 1 ^1Au -108.6551230523 2 ^1Au -108.6425381626 3 ^1Au -108.0202087167 1 ^3Au -108.6967932427 2 ^3Au -108.6636460921 3 ^3Au -108.1997591899 Total SCF energy: -108.8808190399 Total RSTAR energy: -109.1633077213 Total CC3 energy: -109.1719280709 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8560514 | 23.29434 | 187881.561 | 0.53 | | ^1Ag | 2 | 0.8820614 | 24.00211 | 193590.097 | 9.67 | | ^1Ag | 3 | 0.9345122 | 25.42937 | 205101.714 | 51.95 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8642718 | 23.51803 | 189685.726 | 98.76 | | ^3Ag | 2 | 0.9590345 | 26.09666 | 210483.743 | 98.29 | | ^3Ag | 3 | 1.0095975 | 27.47255 | 221581.047 | 97.43 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5621808 | 15.29772 | 123384.418 | 87.43 | | ^1B3u | 2 | 0.9399349 | 25.57693 | 206291.863 | 14.78 | | ^1B3u | 3 | 0.9884161 | 26.89617 | 216932.261 | 82.11 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4661927 | 12.68575 | 102317.480 | 98.18 | | ^3B3u | 2 | 0.8672643 | 23.59946 | 190342.502 | 6.42 | | ^3B3u | 3 | 0.9352682 | 25.44994 | 205267.649 | 3.38 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5621808 | 15.29772 | 123384.418 | 87.43 | | ^1B2u | 2 | 0.9399349 | 25.57693 | 206291.863 | 14.78 | | ^1B2u | 3 | 0.9884161 | 26.89617 | 216932.261 | 82.11 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4661927 | 12.68575 | 102317.480 | 98.18 | | ^3B2u | 2 | 0.8672643 | 23.59946 | 190342.502 | 6.42 | | ^3B2u | 3 | 0.9352682 | 25.44994 | 205267.649 | 3.38 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8560495 | 23.29429 | 187881.140 | 0.28 | | ^1B1g | 2 | 1.0502364 | 28.57839 | 230500.244 | 73.07 | | ^1B1g | 3 | 1.0593883 | 28.82742 | 232508.844 | 84.12 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8247762 | 22.44330 | 181017.451 | 0.00 | | ^3B1g | 2 | 0.9492269 | 25.82978 | 208331.212 | 2.69 | | ^3B1g | 3 | 0.9959713 | 27.10176 | 218590.423 | 8.85 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.5162715 | 14.04846 | 113308.494 | 96.49 | | ^1B1u | 2 | 0.7152237 | 19.46223 | 156973.463 | 96.43 | | ^1B1u | 3 | 0.8576292 | 23.33728 | 188227.844 | 93.25 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.4182514 | 11.38120 | 91795.564 | 99.48 | | ^3B1u | 2 | 0.4647723 | 12.64710 | 102005.723 | 99.46 | | ^3B1u | 3 | 0.8016941 | 21.81521 | 175951.512 | 97.56 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.4411209 | 12.00351 | 96814.838 | 93.56 | | ^1B2g | 2 | 0.9585627 | 26.08382 | 210380.194 | 91.42 | | ^1B2g | 3 | 1.0147968 | 27.61403 | 222722.154 | 31.06 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.3833453 | 10.43135 | 84134.557 | 98.71 | | ^3B2g | 2 | 0.9365243 | 25.48412 | 205543.327 | 95.26 | | ^3B2g | 3 | 0.9559592 | 26.01297 | 209808.782 | 36.92 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.4411209 | 12.00351 | 96814.838 | 93.56 | | ^1B3g | 2 | 0.9585627 | 26.08382 | 210380.194 | 91.42 | | ^1B3g | 3 | 1.0147968 | 27.61403 | 222722.154 | 31.06 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.3833453 | 10.43135 | 84134.557 | 98.71 | | ^3B3g | 2 | 0.9365243 | 25.48412 | 205543.327 | 95.26 | | ^3B3g | 3 | 0.9559592 | 26.01297 | 209808.782 | 36.92 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.5050652 | 13.74352 | 110848.998 | 98.00 | | ^1Au | 2 | 0.5162715 | 14.04846 | 113308.496 | 96.49 | | ^1Au | 3 | 1.0491489 | 28.54879 | 230261.575 | 0.02 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.4647651 | 12.64690 | 102004.146 | 99.46 | | ^3Au | 2 | 0.4951176 | 13.47284 | 108665.752 | 98.96 | | ^3Au | 3 | 0.8877589 | 24.15715 | 194840.555 | 1.24 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3158766832 2 ^1Ag -108.2898666790 3 ^1Ag -108.2374158940 1 ^3Ag -108.3076563010 2 ^3Ag -108.2128935648 3 ^3Ag -108.1623305253 1 ^1B3u -108.6097472907 2 ^1B3u -108.2319931750 3 ^1B3u -108.1835119524 1 ^3B3u -108.7057353274 2 ^3B3u -108.3046638108 3 ^3B3u -108.2366598347 1 ^1B2u -108.6097472907 2 ^1B2u -108.2319931750 3 ^1B2u -108.1835119524 1 ^3B2u -108.7057353274 2 ^3B2u -108.3046638108 3 ^3B2u -108.2366598347 1 ^1B1g -108.3158786024 2 ^1B1g -108.1216916731 3 ^1B1g -108.1125398184 1 ^3B1g -108.3471518695 2 ^3B1g -108.2227012144 3 ^3B1g -108.1759568111 1 ^1B1u -108.6556565806 2 ^1B1u -108.4567043395 3 ^1B1u -108.3142989013 1 ^3B1u -108.7536767030 2 ^3B1u -108.7071557968 3 ^3B1u -108.3702339863 1 ^1B2g -108.7308072061 2 ^1B2g -108.2133653667 3 ^1B2g -108.1571312578 1 ^3B2g -108.7885828196 2 ^3B2g -108.2354037571 3 ^3B2g -108.2159689118 1 ^1B3g -108.7308072061 2 ^1B3g -108.2133653667 3 ^1B3g -108.1571312578 1 ^3B3g -108.7885828196 2 ^3B3g -108.2354037571 3 ^3B3g -108.2159689118 1 ^1Au -108.6668628680 2 ^1Au -108.6556565717 3 ^1Au -108.1227791300 1 ^3Au -108.7071629796 2 ^3Au -108.6768104680 3 ^3Au -108.2841691718 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1354.528 263.161 Date and time (Linux) : Wed Oct 9 09:11:12 2019 Host name : nazare014.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 22 minutes 35 seconds Total wall time used in DALTON: 4 minutes 23 seconds Date and time (Linux) : Wed Oct 9 09:11:12 2019 Host name : nazare014.cluster