************************************************************************ *************** 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 09:09:44 2019 Host name : nazare090.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 2.300 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: N2/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 7.00000 Number of symmetry independent centers: 2 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 7 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: D(oo,h) Symmetry Independent Centres ---------------------------- 7 : 0.00000000 0.00000000 1.15000000 Isotope 1 The following elements were found: X Y Z SYMGRP: Point group information ------------------------------- @ Full point group is: D(oo,h) @ Represented as: D2h @ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane Reflection in the xy-plane * Group multiplication table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- E | E C2z C2y C2x i Oxy Oxz Oyz C2z | C2z E C2x C2y Oxy i Oyz Oxz C2y | C2y C2x E C2z Oxz Oyz i Oxy C2x | C2x C2y C2z E Oyz Oxz Oxy i i | i Oxy Oxz Oyz E C2z C2y C2x Oxy | Oxy i Oyz Oxz C2z E C2x C2y Oxz | Oxz Oyz i Oxy C2y C2x E C2z Oyz | Oyz Oxz Oxy i C2x C2y C2z E * Character table | E C2z C2y C2x i Oxy Oxz Oyz -----+---------------------------------------- Ag | 1 1 1 1 1 1 1 1 B3u | 1 -1 -1 1 -1 1 1 -1 B2u | 1 -1 1 -1 -1 1 -1 1 B1g | 1 1 -1 -1 1 1 -1 -1 B1u | 1 1 -1 -1 -1 -1 1 1 B2g | 1 -1 1 -1 1 -1 1 -1 B3g | 1 -1 -1 1 1 -1 -1 1 Au | 1 1 1 1 -1 -1 -1 -1 * Direct product table | Ag B3u B2u B1g B1u B2g B3g Au -----+---------------------------------------- Ag | Ag B3u B2u B1g B1u B2g B3g Au B3u | B3u Ag B1g B2u B2g B1u Au B3g B2u | B2u B1g Ag B3u B3g Au B1u B2g B1g | B1g B2u B3u Ag Au B3g B2g B1u B1u | B1u B2g B3g Au Ag B3u B2u B1g B2g | B2g B1u Au B3g B3u Ag B1g B2u B3g | B3g Au B1u B2g B2u B1g Ag B3u Au | Au B3g B2g B1u B1g B2u B3u Ag Isotopic Masses --------------- N _1 14.003074 N _2 14.003074 Total mass: 28.006148 amu Natural abundance: 99.261 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 1 Total number of atoms: 2 Basis set used is "cc-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- N 2 7.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 14.0000 54 30 ---------------------------------------------------------------------- Cartesian basis used. (Note that d, f, ... atomic GTOs are not all normalized.) Threshold for neglecting AO integrals: 1.00D-12 Cartesian Coordinates (a.u.) ---------------------------- Total number of coordinates: 6 N / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.1500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.1500000000 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0 Symmetry Ag ( 1) 1 N z [ 3 - 6 ]/2 Symmetry B3u ( 2) 2 N x [ 1 + 4 ]/2 Symmetry B2u ( 3) 3 N y [ 2 + 5 ]/2 Symmetry B1u ( 5) 4 N z [ 3 + 6 ]/2 Symmetry B2g ( 6) 5 N x [ 1 - 4 ]/2 Symmetry B3g ( 7) 6 N y [ 2 - 5 ]/2 Interatomic separations (in Angstrom): -------------------------------------- N _1 N _2 ------ ------ N _1: 0.000000 N _2: 1.217108 0.000000 Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.217108 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 10.371733 0.000000 1.000000 0.000000 IC 10.371733 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 48726.57 MHz ( 1.625344 cm-1) @ Nuclear repulsion energy : 21.304347826087 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 8 3 3 1 8 3 3 1 Symmetry Ag ( 1) 1 N s 1 + 2 2 N s 3 + 4 3 N s 5 + 6 4 N pz 11 - 12 5 N pz 17 - 18 6 N dxx 19 + 20 7 N dyy 25 + 26 8 N dzz 29 + 30 Symmetry B3u( 2) 9 N px 7 + 8 10 N px 13 + 14 11 N dxz 23 - 24 Symmetry B2u( 3) 12 N py 9 + 10 13 N py 15 + 16 14 N dyz 27 - 28 Symmetry B1g( 4) 15 N dxy 21 + 22 Symmetry B1u( 5) 16 N s 1 - 2 17 N s 3 - 4 18 N s 5 - 6 19 N pz 11 + 12 20 N pz 17 + 18 21 N dxx 19 - 20 22 N dyy 25 - 26 23 N dzz 29 - 30 Symmetry B2g( 6) 24 N px 7 - 8 25 N px 13 - 14 26 N dxz 23 + 24 Symmetry B3g( 7) 27 N py 9 - 10 28 N py 15 - 16 29 N dyz 27 + 28 Symmetry Au ( 8) 30 N dxy 21 - 22 Symmetries of electric field: B3u(2) B2u(3) B1u(5) Symmetries of magnetic field: B3g(7) B2g(6) B1g(4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- All dipole components are zero by symmetry Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 15467 ( 14.3% ) HERMIT - Megabytes written: 0.179 Total CPU time used in HERMIT: 0.06 seconds Total wall time used in HERMIT: 0.03 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 3 3 3 3 *** Output from Huckel module : Using EWMO model: F Using EHT model: T Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0 Huckel EHT eigenvalues for symmetry : 1 -15.687168 -1.319502 -0.499788 Huckel EHT eigenvalues for symmetry : 2 -0.627453 Huckel EHT eigenvalues for symmetry : 3 -0.627453 Huckel EHT eigenvalues for symmetry : 5 -15.684969 -0.827130 -0.259043 Huckel EHT eigenvalues for symmetry : 6 -0.389947 Huckel EHT eigenvalues for symmetry : 7 -0.389947 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 09:09:44 2019 Host name : nazare090.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 -108.666352601 2.32D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.013936 @ MULPOP N _1 0.00; N _2 0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.897662828 3.24D-01 -2.31D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.004950 @ MULPOP N _1 0.00; N _2 0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.903953930 7.30D-02 -6.29D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008609 @ MULPOP N _1 -0.00; N _2 -0.00; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -108.904373565 1.40D-02 -4.20D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008038 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.904390448 1.62D-03 -1.69D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008124 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.904390665 1.20D-04 -2.17D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008113 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 7 -108.904390666 1.30D-05 -1.03D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008113 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.904390666 1.40D-06 -1.80D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.008113 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.904390666 2.05D-07 -1.42D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.904390666420 2.05D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 14 Orbital occupations : 3 1 1 0 2 0 0 0 Sym Hartree-Fock orbital energies 1 Ag -15.72347495 -1.38710014 -0.61476319 0.83698608 0.88234398 1.79821153 2.65265746 3.82193637 2 B3u -0.56260312 0.89988425 1.77939429 3 B2u -0.56260312 0.89988425 1.77939429 4 B1g 1.79821153 5 B1u -15.72159786 -0.81169372 0.53708393 0.96284942 1.46011153 2.22326703 3.10151722 4.11277926 6 B2g 0.11654415 1.02792814 2.86092153 7 B3g 0.11654415 1.02792814 2.86092153 8 Au 2.22326703 E(LUMO) : 0.11654415 au (symmetry 6) - E(HOMO) : -0.56260312 au (symmetry 3) ------------------------------------------ gap : 0.67914726 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.028 0.007 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.904390666420 @ Nuclear repulsion: 21.304347826087 @ Electronic energy: -130.208738492507 @ Final gradient norm: 0.000000204586 Date and time (Linux) : Wed Oct 9 09:09:44 2019 Host name : nazare090.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (Ag ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 -0.0014 -0.0113 -0.3821 -0.1933 0.0000 0.2390 2 N :s 0.0020 0.6638 0.2026 -1.5351 -0.9047 0.0000 0.7233 3 N :s 0.0006 -0.1653 0.1982 1.7527 1.3251 -0.0000 -0.8604 4 N :pz -0.0018 -0.2781 0.6733 0.2993 -0.7709 -0.0000 -0.5696 5 N :pz 0.0013 0.0876 -0.0849 -0.6615 1.0768 0.0000 0.7252 6 N :dxx -0.0006 -0.0050 0.0024 -0.0714 -0.0750 -0.3348 0.3247 7 N :dyy -0.0006 -0.0050 0.0024 -0.0714 -0.0750 0.3348 0.3247 8 N :dzz -0.0005 0.0177 -0.0190 -0.1515 -0.0361 0.0000 -0.3262 Orbital 8 1 N :s 0.2534 2 N :s 2.3307 3 N :s -0.4510 4 N :pz -0.1470 5 N :pz 0.0572 6 N :dxx -0.5201 7 N :dyy -0.5201 8 N :dzz -0.5474 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6178 -0.9982 0.3336 2 N :px -0.0043 1.0853 -0.1890 3 N :dxz -0.0439 0.0945 0.6022 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6178 -0.9982 0.3336 2 N :py -0.0043 1.0853 -0.1890 3 N :dyz -0.0439 0.0945 0.6022 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6696 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7074 0.0063 0.0213 -0.1228 0.6632 0.0000 -0.0651 2 N :s 0.0018 0.6877 -0.3806 -0.3206 2.6366 0.0000 -0.0842 3 N :s -0.0010 0.0409 -2.3207 0.3511 -6.8768 -0.0000 2.8391 4 N :pz -0.0023 0.2841 0.2955 -1.0614 -0.3496 -0.0000 -1.1522 5 N :pz 0.0017 -0.0388 1.8815 1.1286 2.6456 0.0000 -1.0650 6 N :dxx -0.0006 0.0015 -0.0012 -0.0058 0.1409 0.3759 -0.2919 7 N :dyy -0.0006 0.0015 -0.0012 -0.0058 0.1409 -0.3759 -0.2919 8 N :dzz 0.0002 -0.0095 -0.0245 -0.1809 0.0657 0.0000 0.7469 Orbital 8 1 N :s -0.0218 2 N :s 1.3966 3 N :s 2.3195 4 N :pz 0.4669 5 N :pz -1.1483 6 N :dxx -0.6280 7 N :dyy -0.6280 8 N :dzz -0.6985 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6481 -1.0669 -0.1542 2 N :px 0.2913 1.5809 -0.3258 3 N :dxz 0.0129 -0.0311 0.9888 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6481 -1.0669 -0.1542 2 N :py 0.2913 1.5809 -0.3258 3 N :dyz 0.0129 -0.0311 0.9888 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7517 Total CPU time used in SIRIUS : 0.06 seconds Total wall time used in SIRIUS : 0.01 seconds Date and time (Linux) : Wed Oct 9 09:09:44 2019 Host name : nazare090.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -15.7235 Freezing HF-orbital 16 of symmetry 5 and with orbital energy -15.7216 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 : -109.2542608362368242 Iter. 1: Coupled cluster CC2 energy : -109.2538859370328908 Iter. 2: Coupled cluster CC2 energy : -109.2620548481495177 Iter. 3: Coupled cluster CC2 energy : -109.2633805199100578 Iter. 4: Coupled cluster CC2 energy : -109.2633779929346503 Iter. 5: Coupled cluster CC2 energy : -109.2633842528720294 Iter. 6: Coupled cluster CC2 energy : -109.2633850469711660 Iter. 7: Coupled cluster CC2 energy : -109.2633850418903450 CC2 energy converged to within 0.10D-07 is -109.263385041890 Final 2-norm of the CC vector function: 6.24830969D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9043906664 Total MP2 energy: -109.2542608362 Total CC2 energy: -109.2633850419 +--------------------------------------------+ ! 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.977 Start vector guessed from diagonal ... selected element no.576 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8907414328 24.2383073603 2 1.0279486309 27.9719051434 3 1.0296902411 28.0192967668 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.372643609065193 @@ 1 2 -108.235436410993941 @@ 1 3 -108.233694800826669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 24.2383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0257 % Double Excitation Contribution : 7.9743 % ||T1||/||T2|| : 3.3971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.940034 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 2 1 2 2 | 8 7 | 455 | -0.065527 | | 6 5 2 1 | 1 1 1 2 | 13 7 | 505 | 0.140730 | | 7 5 3 1 | 1 1 1 2 | 16 7 | 547 | 0.140728 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.191860 Printed all double excitations greater than 0.056478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.9719 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7407 % Double Excitation Contribution : 6.2593 % ||T1||/||T2|| : 3.8699 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 | | -0.626088 | | 1 1 | 2 2 | 7 | | 0.523210 | | 2 2 | 1 1 | 11 | | -0.363651 | | 3 3 | 1 1 | 13 | | -0.363677 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.061919 | | 6 6 2 2 | 2 1 1 1 | 14 13 | 524 | 0.055587 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | -0.105773 | | 1 6 5 2 | 1 1 1 1 | 19 13 | 604 | -0.061875 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | 0.056874 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.061922 | | 7 7 3 3 | 2 1 1 1 | 17 16 | 572 | 0.055590 | | 1 7 5 3 | 1 1 1 1 | 19 16 | 607 | -0.061874 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | 0.056876 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.193640 Printed all double excitations greater than 0.050037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.0193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1590 % Double Excitation Contribution : 8.8410 % ||T1||/||T2|| : 3.2111 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 | | -0.374798 | | 1 1 | 2 2 | 7 | | -0.729354 | | 2 2 | 1 1 | 11 | | 0.338781 | | 3 3 | 1 1 | 13 | | 0.338792 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.068514 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.117035 | | 1 6 5 2 | 2 1 1 1 | 20 13 | 623 | -0.088384 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.068516 | | 1 7 5 3 | 2 1 1 1 | 20 16 | 626 | -0.088384 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9699 Printed all single excitations greater than 0.190954 Printed all double excitations greater than 0.059468 -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.573 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8411705933 22.8894162013 2 0.9575454481 26.0561370861 3 1.0056517002 27.3651747955 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.422214448559302 @@ 1 2 -108.305839593813829 @@ 1 3 -108.257733341693410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 22.8894 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8922 % Double Excitation Contribution (+/-): 0.6830 % / 1.4248 % ||T1||/||T2|| : 6.8148 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.951542 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.045648 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.060020 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.045648 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.060020 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.197881 Printed all double excitations greater than 0.029037 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.0561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3434 % Double Excitation Contribution (+/-): 0.7489 % / 0.9076 % ||T1||/||T2|| : 7.7049 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 | | 0.545132 | | 1 1 | 2 2 | 7 | | 0.631553 | | 2 2 | 1 1 | 11 | | 0.342011 | | 3 3 | 1 1 | 13 | | 0.342011 | | 5 5 | 2 1 | 16 | | 0.198565 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | 0.040362 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.029373 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | -0.030705 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.029373 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | -0.030705 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198337 Printed all double excitations greater than 0.025741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.3652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0587 % Double Excitation Contribution (+/-): 0.6947 % / 1.2466 % ||T1||/||T2|| : 7.1072 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 | | 0.768029 | | 1 1 | 2 2 | 7 | | -0.605988 | +-----------------------------------------------------------------------------+ | 6 1 5 2 | 1 1 1 1 | 11 5 | (+) 270 | -0.029880 | | 7 1 5 3 | 1 1 1 1 | 11 6 | (+) 362 | -0.029880 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.029473 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.034975 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.029473 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.034975 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.039128 | | 1 6 5 2 | 2 1 1 1 | 20 13 | (-) 623 | 0.031185 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.039128 | | 1 7 5 3 | 2 1 1 1 | 20 16 | (-) 626 | 0.031185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.198049 Printed all double excitations greater than 0.027866 ******************************************************************************* -------------------------- 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.449 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5077887924 13.8176359287 2 1.0126129089 27.5545989199 3 1.0616298494 28.8884177206 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.755596249445830 @@ 2 2 -108.250772132997497 @@ 2 3 -108.201755192495980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6588 % Double Excitation Contribution : 9.3412 % ||T1||/||T2|| : 3.1153 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 | | 0.944801 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.066577 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.183143 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.147362 | | 8 5 3 1 | 1 1 1 1 | 13 1 | 364 | 0.079044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.190430 Printed all double excitations greater than 0.061127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3281 % Double Excitation Contribution : 7.6719 % ||T1||/||T2|| : 3.4691 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 | | -0.955805 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.080843 | | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.101697 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.088741 | | 2 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.096153 | | 5 1 2 5 | 6 3 1 1 | 12 21 | 663 | -0.093099 | | 2 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.092583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.192175 Printed all double excitations greater than 0.055396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7092 % Double Excitation Contribution : 2.2908 % ||T1||/||T2|| : 6.5310 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 | | 0.973189 | +-----------------------------------------------------------------------------+ | 6 1 5 1 | 3 2 1 2 | 13 7 | 91 | -0.048341 | | 2 5 1 5 | 1 3 2 1 | 3 17 | 211 | -0.032169 | | 1 5 2 5 | 2 2 1 1 | 6 16 | 201 | 0.030579 | | 4 1 1 3 | 1 1 2 1 | 2 6 | 297 | -0.033905 | | 5 5 2 1 | 3 6 1 2 | 9 12 | 525 | -0.031052 | | 6 6 1 2 | 2 2 1 1 | 2 14 | 548 | 0.045126 | | 6 6 1 2 | 2 2 2 1 | 5 14 | 551 | 0.038969 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030271 ******************************************************************************* -------------------------- 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.449 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4092339343 11.1358218175 2 0.9881344161 26.8885052489 3 1.0195634224 27.7437320127 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.854151107609297 @@ 2 2 -108.275250625742885 @@ 2 3 -108.243821619514875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0978 % Double Excitation Contribution (+/-): 0.4897 % / 1.4125 % ||T1||/||T2|| : 7.1812 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 | | 0.982504 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031254 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.049370 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.049231 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.065722 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7205 % Double Excitation Contribution (+/-): 0.6994 % / 1.5801 % ||T1||/||T2|| : 6.5474 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 | | -0.439563 | | 2 1 | 1 2 | 3 | | -0.859631 | +-----------------------------------------------------------------------------+ | 2 5 1 5 | 1 3 2 1 | 3 17 | (+) 211 | 0.037205 | | 6 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.031430 | | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.054374 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.042574 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.045697 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.037018 | | 5 1 2 5 | 6 3 1 1 | 12 21 | (-) 663 | 0.040704 | | 2 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.039658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9713 % Double Excitation Contribution (+/-): 0.2654 % / 0.7633 % ||T1||/||T2|| : 9.8088 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 | | 0.891321 | | 2 1 | 1 2 | 3 | | -0.437327 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.028067 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.021066 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.022024 | | 2 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.024154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020285 ******************************************************************************* -------------------------- 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.788 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5077890770 13.8176436722 2 1.0126121483 27.5545782224 3 1.0616301678 28.8884263848 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.755595964879376 @@ 3 2 -108.250772893613004 @@ 3 3 -108.201754874094348 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6587 % Double Excitation Contribution : 9.3413 % ||T1||/||T2|| : 3.1153 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 | | 0.944801 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 2 1 1 | 1 2 | 367 | 0.079047 | | 7 5 1 1 | 2 6 1 1 | 2 6 | 428 | -0.066582 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.147359 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.183144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.190430 Printed all double excitations greater than 0.061127 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 27.5546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3282 % Double Excitation Contribution : 7.6718 % ||T1||/||T2|| : 3.4691 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 | | -0.955806 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | 459 | 0.096156 | | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.088752 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.101687 | | 3 5 5 1 | 2 1 1 2 | 15 7 | 456 | 0.080845 | | 5 1 3 5 | 5 3 1 1 | 12 21 | 663 | -0.092583 | | 3 1 5 5 | 2 3 1 1 | 15 21 | 666 | -0.093097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.192175 Printed all double excitations greater than 0.055396 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 28.8884 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7093 % Double Excitation Contribution : 2.2907 % ||T1||/||T2|| : 6.5310 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 | | 0.973190 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 4 4 1 2 | 9 9 | 113 | -0.048344 | | 4 5 2 5 | 1 3 1 1 | 5 17 | 213 | -0.032166 | | 1 5 3 5 | 1 2 1 1 | 6 16 | 201 | 0.030581 | | 8 1 5 2 | 1 5 1 1 | 7 9 | 323 | -0.033902 | | 7 6 1 2 | 2 2 2 1 | 5 14 | 551 | -0.031056 | | 5 6 3 2 | 3 3 1 1 | 10 15 | 571 | 0.038967 | | 5 6 3 2 | 6 3 1 1 | 13 15 | 574 | 0.045124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.197696 Printed all double excitations greater than 0.030270 ******************************************************************************* -------------------------- 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.*** SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4092365832 11.1358938983 2 0.9881342242 26.8885000250 3 1.0195627042 27.7437124706 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.854148458686922 @@ 3 2 -108.275250817716397 @@ 3 3 -108.243822337673848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1359 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0978 % Double Excitation Contribution (+/-): 0.4897 % / 1.4125 % ||T1||/||T2|| : 7.1813 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 | | 0.982505 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 2 6 1 1 | 2 6 | (-) 428 | 0.031257 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.065722 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.049368 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.049231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198089 Printed all double excitations greater than 0.027584 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 26.8885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7204 % Double Excitation Contribution (+/-): 0.6995 % / 1.5801 % ||T1||/||T2|| : 6.5474 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 | | -0.439570 | | 3 1 | 1 2 | 3 | | -0.859628 | +-----------------------------------------------------------------------------+ | 4 5 2 5 | 1 3 1 1 | 5 17 | (+) 213 | 0.037205 | | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.037018 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.045683 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.054383 | | 3 5 5 1 | 2 1 1 2 | 15 7 | (-) 456 | -0.031430 | | 5 1 3 5 | 5 3 1 1 | 12 21 | (-) 663 | 0.039658 | | 3 1 5 5 | 2 3 1 1 | 15 21 | (-) 666 | 0.040704 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.042580 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197707 Printed all double excitations greater than 0.030196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.7437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9713 % Double Excitation Contribution (+/-): 0.2654 % / 0.7633 % ||T1||/||T2|| : 9.8087 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 | | 0.891320 | | 3 1 | 1 2 | 3 | | -0.437328 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 2 1 2 | 3 8 | (-) 459 | -0.024156 | | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.022035 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | 0.028054 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.021073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198969 Printed all double excitations greater than 0.020285 ******************************************************************************* -------------------------- 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.672 Start vector guessed from diagonal ... selected element no.669 Start vector guessed from diagonal ... selected element no.603 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0473224267 28.4990929455 2 1.0521431695 28.6302720293 3 1.3546888104 36.8629577035 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.216062615160297 @@ 4 2 -108.211241872384093 @@ 4 3 -107.908696231536751 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.4991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.5830 % Double Excitation Contribution : 10.4170 % ||T1||/||T2|| : 2.9325 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 | | -0.668320 | | 3 2 | 1 1 | 3 | | -0.668334 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.114704 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.075380 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.132754 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.132751 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.114702 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | 0.075374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.189297 Printed all double excitations greater than 0.064551 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6633 % Double Excitation Contribution : 9.3367 % ||T1||/||T2|| : 3.1162 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 | | 0.672486 | | 3 2 | 1 1 | 3 | | -0.672438 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 4 1 2 | 1 10 | 616 | 0.064248 | | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.116677 | | 7 5 2 1 | 2 4 1 2 | 4 10 | 619 | 0.068287 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | -0.116676 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.116685 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.116685 | | 8 7 1 3 | 1 3 1 1 | 1 18 | 688 | -0.064254 | | 6 7 3 3 | 2 2 1 1 | 7 17 | 685 | -0.068294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.190435 Printed all double excitations greater than 0.061112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.7265 % Double Excitation Contribution : 92.2735 % ||T1||/||T2|| : 0.2894 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 | | -0.152913 | | 2 3 | 2 1 | 6 | | -0.123494 | | 3 2 | 1 1 | 3 | | -0.152903 | | 3 2 | 2 1 | 4 | | -0.123486 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | 0.443036 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.513468 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.513503 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.443079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.055593 Printed all double excitations greater than 0.192118 ******************************************************************************* -------------------------- 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.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 1.0320377518 28.0831757829 2 1.0518389642 28.6219941805 3 1.3540944395 36.8467840489 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.231347290109767 @@ 4 2 -108.211546077738888 @@ 4 3 -107.909290602422473 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 28.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7591 % Double Excitation Contribution (+/-): 0.2367 % / 2.0042 % ||T1||/||T2|| : 6.6049 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 | | 0.698396 | | 3 2 | 1 1 | 3 | | 0.698395 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.047591 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.034856 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.056478 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.056478 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.047591 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | 0.034857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.197746 Printed all double excitations greater than 0.029939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 28.6220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1876 % Double Excitation Contribution (+/-): 0.2518 % / 2.5606 % ||T1||/||T2|| : 5.8785 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 | | -0.696235 | | 3 2 | 1 1 | 3 | | 0.696234 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | -0.050853 | | 7 5 2 1 | 2 4 1 2 | 4 10 | (-) 619 | 0.039383 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.069846 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.069846 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.050854 | | 6 7 3 3 | 2 2 1 1 | 7 17 | (-) 685 | -0.039383 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9937 Printed all single excitations greater than 0.197168 Printed all double excitations greater than 0.033540 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 36.8468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.9175 % Double Excitation Contribution (+/-): 0.0403 % / 80.0422 % ||T1||/||T2|| : 0.4987 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 | | 0.234381 | | 2 3 | 2 1 | 6 | | 0.211045 | | 3 2 | 1 1 | 3 | | 0.234425 | | 3 2 | 2 1 | 4 | | 0.211083 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.407049 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | 0.483669 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.483582 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.406978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9990 Printed all single excitations greater than 0.089258 Printed all double excitations greater than 0.178978 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 936 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3432634584 9.3406738518 2 0.5361455824 14.5892634353 3 0.7628550449 20.7583417245 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.920121583487827 @@ 5 2 -108.727239459483599 @@ 5 3 -108.500529996946455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9868 % Double Excitation Contribution : 2.0132 % ||T1||/||T2|| : 6.9766 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 | | -0.696401 | | 7 3 | 1 1 | 16 | | 0.696401 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.034611 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.030695 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.030695 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.034611 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.033072 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.035011 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.033072 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.035011 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9894 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028377 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6835 % Double Excitation Contribution : 2.3165 % ||T1||/||T2|| : 6.4937 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 | | -0.304261 | | 5 1 | 2 2 | 8 | | 0.218906 | | 6 2 | 1 1 | 13 | | 0.639577 | | 7 3 | 1 1 | 16 | | 0.639577 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | -0.033948 | | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | -0.032941 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | -0.033948 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.032941 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.036885 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.036885 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9828 Printed all single excitations greater than 0.197670 Printed all double excitations greater than 0.030440 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7583 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9875 % Double Excitation Contribution : 5.0125 % ||T1||/||T2|| : 4.3532 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 | | 0.931905 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.057363 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.070699 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.098805 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.098805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9467 Printed all single excitations greater than 0.194923 Printed all double excitations greater than 0.044777 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1849 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2325986104 6.3293301539 2 0.2782408124 7.5713176483 3 0.6791317558 18.4801151374 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.030786431505533 @@ 5 2 -108.985144229521580 @@ 5 3 -108.584253286049105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.3293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5670 % Double Excitation Contribution (+/-): 0.1459 % / 0.2872 % ||T1||/||T2|| : 15.1633 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 | | 0.697577 | | 7 3 | 1 1 | 16 | | 0.697577 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | -0.004871 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | 0.003429 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003429 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004871 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | -0.007408 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | 0.005491 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007408 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005491 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | -0.003212 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.005141 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | -0.002832 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | 0.003612 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | -0.005564 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | 0.006964 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | -0.003235 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | 0.012659 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | -0.005067 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.011071 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | 0.002948 | | 1 2 5 2 | 3 2 1 1 | 21 12 | (-) 274 | 0.002857 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | 0.004613 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | 0.002723 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | -0.003248 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003212 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003235 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | 0.008449 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | 0.011071 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | -0.010271 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | -0.005141 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012659 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005067 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002832 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003612 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005564 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.006964 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (+) 331 | -0.011403 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (-) 332 | 0.002857 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.002948 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (+) 352 | -0.002668 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004672 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004613 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002723 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003248 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | -0.004672 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | 0.002858 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | 0.003736 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | -0.005283 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | 0.002886 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | 0.004685 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 509 | -0.004685 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | 0.009198 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | -0.003602 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | -0.009198 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | -0.004097 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | -0.003438 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | 0.002953 | | 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | -0.003292 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | 0.005850 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | -0.006121 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | 0.003017 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | 0.004833 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | -0.003008 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | 0.003124 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | 0.009299 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | 0.003967 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.008887 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | -0.002675 | | 6 6 1 5 | 2 2 1 1 | 2 12 | (-) 627 | 0.009299 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003017 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | 0.002994 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (+) 623 | 0.008140 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | 0.003583 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.002858 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003736 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005283 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.009198 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004685 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.002886 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009198 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003602 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004097 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003438 | | 3 3 5 1 | 1 1 1 2 | 14 3 | (-) 699 | -0.004685 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002953 | | 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003292 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004833 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.005850 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006121 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.009299 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | 0.003017 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.003967 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.008887 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003008 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003124 | | 3 1 5 3 | 1 1 1 1 | 14 6 | (-) 744 | 0.009299 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003017 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (+) 790 | 0.008140 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.002675 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.002994 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003583 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.008449 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.010271 | | 6 2 3 3 | 3 2 1 1 | 8 6 | (+) 903 | 0.002668 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (+) 895 | 0.011403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199566 Printed all double excitations greater than 0.002632 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5428 % Double Excitation Contribution (+/-): 0.1128 % / 0.3444 % ||T1||/||T2|| : 14.7556 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 | | -0.699563 | | 7 3 | 1 1 | 16 | | 0.699563 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.004507 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003595 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003595 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.004507 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.007365 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005703 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007365 | | 7 1 3 1 | 2 1 1 2 | 17 6 | (-) 132 | 0.002935 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005703 | | 1 1 5 1 | 1 1 1 2 | 19 6 | (-) 134 | -0.002935 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003259 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.012006 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003004 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (+) 261 | 0.002825 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.003727 | | 6 2 2 2 | 1 1 1 1 | 13 11 | (+) 243 | -0.002783 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005729 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.007055 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.003005 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.012874 | | 1 2 5 2 | 4 1 1 1 | 22 11 | (-) 252 | 0.005172 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.009257 | | 1 2 5 2 | 1 2 1 1 | 19 12 | (-) 272 | -0.003030 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.013409 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.004351 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.002911 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003327 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003259 | | 5 3 1 3 | 4 2 1 1 | 4 14 | (+) 303 | -0.002783 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003005 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.010834 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.009257 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.006122 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.012006 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.012874 | | 6 3 2 3 | 3 2 1 1 | 15 14 | (-) 314 | -0.005172 | | 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.003470 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003004 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (+) 321 | -0.002825 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.003727 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005729 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.007055 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.013409 | | 5 5 1 5 | 4 1 2 1 | 10 15 | (+) 332 | -0.003064 | | 5 5 1 5 | 6 1 2 1 | 12 15 | (-) 334 | 0.003030 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.003470 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.004567 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.004351 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.002911 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003327 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.004567 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.002879 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.003783 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.005325 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | -0.003105 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.004447 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.009219 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.003736 | | 5 2 2 1 | 4 1 1 1 | 10 1 | (-) 470 | 0.003054 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004318 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003586 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.002865 | | 6 1 1 2 | 2 2 2 1 | 5 6 | (+) 540 | 0.003209 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.005853 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.006249 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.002870 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | -0.005011 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.002796 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.002982 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003436 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003901 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.009014 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.005480 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.004076 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.009944 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.002746 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003083 | | 5 6 2 5 | 4 2 1 1 | 10 12 | (+) 635 | -0.003099 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.003996 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.003546 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.003010 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.002879 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.003783 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.005325 | | 7 3 1 1 | 2 1 2 1 | 5 1 | (-) 660 | -0.003054 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.004447 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.003105 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.009219 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.003736 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004318 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003586 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.002865 | | 7 1 1 3 | 3 2 1 1 | 3 7 | (+) 748 | -0.003209 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.005011 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.005480 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.005853 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.006249 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.002796 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.009014 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003083 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.003996 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.003010 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | 0.004076 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.009944 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.002982 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003436 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.002870 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003901 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.002746 | | 5 7 3 5 | 4 2 1 1 | 11 12 | (+) 831 | 0.003099 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.003546 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004706 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.004750 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004583 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.004835 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004706 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.004750 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.010834 | | 8 2 1 3 | 1 2 1 1 | 1 6 | (+) 896 | -0.003064 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.006122 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004583 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.004835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.002705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4801 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5723 % Double Excitation Contribution (+/-): 0.4632 % / 0.9644 % ||T1||/||T2|| : 8.3093 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 | | 0.970385 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.047269 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.047269 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (+) 549 | -0.036117 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (+) 757 | -0.036117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9740 Printed all single excitations greater than 0.198567 Printed all double excitations greater than 0.023897 ******************************************************************************* -------------------------- 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. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3013256248 8.1994873479 2 0.7776538454 21.1610375701 3 0.9738640063 26.5001876433 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.962059417122418 @@ 6 2 -108.485731196471221 @@ 6 3 -108.289521035603144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2206 % Double Excitation Contribution : 4.7794 % ||T1||/||T2|| : 4.4635 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 | | 0.969165 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.047346 | | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058896 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.122798 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.100111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195162 Printed all double excitations greater than 0.043724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5783 % Double Excitation Contribution : 2.4217 % ||T1||/||T2|| : 6.3477 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 | | 0.964075 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 1 4 1 1 | 1 8 | 162 | -0.036953 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.043990 | | 2 1 5 1 | 2 4 1 2 | 15 9 | 434 | -0.041656 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.033069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5518 % Double Excitation Contribution : 12.4482 % ||T1||/||T2|| : 2.6520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.907579 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.243536 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.151939 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.096577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.187138 Printed all double excitations greater than 0.070564 ******************************************************************************* -------------------------- 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. 1 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550903320 6.9413610324 2 0.7252002606 19.7337029192 3 0.9436155099 25.6770841854 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.008294709885675 @@ 6 2 -108.538184781333911 @@ 6 3 -108.319769532024381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7753 % Double Excitation Contribution (+/-): 0.3788 % / 0.8459 % ||T1||/||T2|| : 8.9808 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 | | 0.986558 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023545 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.037267 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.048899 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.037194 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4191 % Double Excitation Contribution (+/-): 0.1314 % / 0.4495 % ||T1||/||T2|| : 13.0826 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 | | 0.943729 | | 5 2 | 2 1 | 8 | | -0.227723 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.018074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2137 % Double Excitation Contribution (+/-): 0.2515 % / 1.5349 % ||T1||/||T2|| : 7.4149 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 | | 0.217537 | | 6 1 | 1 1 | 1 | | 0.946080 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.068957 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.045492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026731 ******************************************************************************* -------------------------- 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. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3013256248 8.1994873479 2 0.7776538454 21.1610375701 3 0.9738640063 26.5001876433 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.962059417122418 @@ 7 2 -108.485731196471221 @@ 7 3 -108.289521035603144 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2206 % Double Excitation Contribution : 4.7794 % ||T1||/||T2|| : 4.4635 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 | | 0.969165 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.047346 | | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.058896 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.100111 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.122798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.195162 Printed all double excitations greater than 0.043724 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 21.1610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5783 % Double Excitation Contribution : 2.4217 % ||T1||/||T2|| : 6.3477 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 | | 0.964075 | +-----------------------------------------------------------------------------+ | 7 1 3 3 | 3 4 1 1 | 18 9 | 202 | -0.036953 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.043990 | | 7 2 1 2 | 2 1 2 1 | 5 11 | 559 | -0.041656 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.033069 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.197563 Printed all double excitations greater than 0.031123 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.5002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5518 % Double Excitation Contribution : 12.4482 % ||T1||/||T2|| : 2.6520 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.907579 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.151939 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.243536 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.096577 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.187138 Printed all double excitations greater than 0.070564 ******************************************************************************* -------------------------- 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. 1 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2550903320 6.9413610324 2 0.7252002606 19.7337029192 3 0.9436155099 25.6770841854 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.008294709885675 @@ 7 2 -108.538184781333896 @@ 7 3 -108.319769532024381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9414 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7753 % Double Excitation Contribution (+/-): 0.3788 % / 0.8459 % ||T1||/||T2|| : 8.9808 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 | | 0.986558 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.023545 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.037194 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.048899 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.037267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.198772 Printed all double excitations greater than 0.022133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4191 % Double Excitation Contribution (+/-): 0.1314 % / 0.4495 % ||T1||/||T2|| : 13.0826 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 | | 0.943729 | | 5 3 | 2 1 | 9 | | -0.227723 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.018074 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.199418 Printed all double excitations greater than 0.015243 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.6771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2137 % Double Excitation Contribution (+/-): 0.2515 % / 1.5349 % ||T1||/||T2|| : 7.4149 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 | | 0.217537 | | 7 1 | 1 1 | 1 | | 0.946080 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.068957 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.045492 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9743 Printed all single excitations greater than 0.198206 Printed all double excitations greater than 0.026731 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 740 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3198257274 8.7029007472 2 0.3432630572 9.3406629356 3 1.1917698641 32.4297076628 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.943559314539286 @@ 8 2 -108.920121984653790 @@ 8 3 -108.071615177756968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4168 % Double Excitation Contribution : 1.5832 % ||T1||/||T2|| : 7.8844 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 | | -0.697080 | | 7 2 | 1 1 | 3 | | 0.697083 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008984 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008984 | | 5 4 1 1 | 4 1 2 1 | 10 1 | 10 | 0.005295 | | 5 4 1 1 | 6 1 2 1 | 12 1 | 12 | -0.005295 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007192 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007192 | | 1 4 5 1 | 5 1 1 2 | 23 2 | 46 | -0.005983 | | 5 3 1 2 | 2 1 1 1 | 2 3 | 48 | 0.005982 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014681 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.011534 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014681 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.011534 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.009562 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.023078 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.017205 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.021332 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020753 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.009743 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.014418 | | 5 2 1 3 | 3 1 1 1 | 3 5 | 95 | 0.005656 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.013930 | | 5 2 1 3 | 5 1 1 1 | 5 5 | 97 | -0.006187 | | 5 2 1 3 | 1 2 1 1 | 1 6 | 116 | 0.006186 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.014418 | | 5 2 1 3 | 3 2 1 1 | 3 6 | 118 | -0.005656 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.009561 | | 6 2 2 3 | 3 2 1 1 | 15 6 | 130 | 0.005208 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.021330 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020753 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.023080 | | 7 2 3 3 | 2 2 1 1 | 17 6 | 132 | -0.005208 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.017205 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.009745 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.013930 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009174 | | 1 2 5 3 | 4 2 1 1 | 22 6 | 137 | 0.005268 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009174 | | 5 8 1 5 | 1 1 1 1 | 1 7 | 139 | -0.005268 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.005849 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.007748 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.011016 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.019304 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.005732 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.009605 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.019303 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009059 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.005275 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.009606 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.005915 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.005611 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006164 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006015 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.010960 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.010960 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.005611 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.019141 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.019141 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006164 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.007290 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006015 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.005849 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.007748 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.011016 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.005732 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.009606 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.009605 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.019304 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.019304 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009056 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.005275 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.005914 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.005611 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006164 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006015 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.010960 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.010960 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.005611 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.019140 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006164 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006015 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.019140 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.007289 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.006178 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006148 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.016814 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.009744 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.014344 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.008929 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.005869 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.006774 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.009562 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.010204 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.007542 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.016326 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.006656 | | 8 2 1 2 | 1 1 2 1 | 2 11 | 643 | -0.005273 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005858 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.009561 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.006179 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.009744 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.006656 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.007541 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.010204 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006149 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.014344 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.005869 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.006774 | | 8 5 1 5 | 1 4 1 1 | 1 18 | 705 | 0.005272 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.016814 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.016326 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005858 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.008929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.198410 Printed all double excitations greater than 0.005033 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3407 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9868 % Double Excitation Contribution : 2.0132 % ||T1||/||T2|| : 6.9766 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 | | 0.696389 | | 7 2 | 1 1 | 3 | | 0.696413 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.033076 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.035009 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.033077 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.035005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.197977 Printed all double excitations greater than 0.028377 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.4297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.4801 % Double Excitation Contribution : 6.5199 % ||T1||/||T2|| : 3.7865 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 | | 0.680039 | | 7 2 | 2 1 | 4 | | 0.680115 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | -0.078669 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.093181 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | -0.093186 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.078663 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | -0.051526 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | -0.061512 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.061511 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.051526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.193370 Printed all double excitations greater than 0.051068 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1471 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 3 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2782406426 7.5713130297 2 0.3159572264 8.5976334818 3 1.1801362031 32.1131396415 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.985144399251737 @@ 8 2 -108.947427815480324 @@ 8 3 -108.083248838831963 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5713 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5428 % Double Excitation Contribution (+/-): 0.1128 % / 0.3444 % ||T1||/||T2|| : 14.7558 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 | | 0.699558 | | 7 2 | 1 1 | 3 | | 0.699568 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.004507 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.004507 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003595 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003595 | | 1 4 5 1 | 5 1 1 2 | 23 2 | (-) 46 | -0.002935 | | 5 3 1 2 | 2 1 1 1 | 2 3 | (-) 48 | -0.002936 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007365 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005703 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007364 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005704 | | 7 3 3 2 | 1 2 1 1 | 16 4 | (+) 85 | -0.002784 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.010183 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.007867 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.011949 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.009311 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.005237 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.007070 | | 5 2 1 3 | 5 1 1 1 | 5 5 | (-) 97 | 0.002987 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (+) 116 | 0.003064 | | 5 2 1 3 | 1 2 1 1 | 1 6 | (-) 116 | 0.002986 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.005236 | | 6 2 2 3 | 2 1 1 1 | 14 5 | (+) 106 | -0.002784 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.010833 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.011949 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.006122 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.009310 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.010182 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.007868 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.007071 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.004567 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.004567 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.002879 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.003783 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.005325 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.009220 | | 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.003105 | | 5 3 2 1 | 2 1 1 1 | 8 1 | (-) 169 | -0.003054 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.003736 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004318 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003586 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.004447 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.002866 | | 6 1 1 3 | 2 1 2 1 | 5 6 | (+) 241 | -0.003209 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.005853 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.006250 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003084 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.003997 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.003010 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.002746 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.005012 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.005480 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.002796 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.002982 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003435 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004584 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (+) 250 | 0.004075 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.009943 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.009015 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.002870 | | 5 7 2 5 | 5 2 1 1 | 11 12 | (+) 337 | 0.003098 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.003547 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003901 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.002879 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.003783 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.005325 | | 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.003105 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.004447 | | 8 2 2 1 | 1 1 1 1 | 7 1 | (-) 363 | 0.003054 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.003737 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.009220 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004315 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003586 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.002866 | | 7 1 1 2 | 3 3 1 1 | 3 7 | (+) 449 | -0.003209 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.005011 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.005853 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.006250 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.002796 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.002870 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003902 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.005479 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (+) 458 | 0.004076 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.009944 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.002982 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003436 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.009015 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003084 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.003010 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.003997 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004583 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.002746 | | 5 6 3 5 | 3 2 1 1 | 10 12 | (+) 531 | 0.003099 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.003546 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003005 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003003 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.008295 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003259 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.004835 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005729 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.007054 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.004350 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.002911 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003328 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004706 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.004751 | | 6 1 3 1 | 1 1 1 2 | 6 6 | (-) 602 | 0.003113 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.003572 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (+) 612 | -0.002825 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.003727 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006215 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.003262 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003259 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002924 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004705 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.004750 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003006 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.004835 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.010835 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.006122 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.003263 | | 7 3 2 3 | 3 1 1 1 | 5 13 | (-) 664 | 0.003114 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (+) 672 | -0.002825 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.003726 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.003572 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003004 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005729 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.007054 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.002911 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003327 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.008294 | | 6 5 3 5 | 1 1 1 1 | 6 15 | (+) 683 | -0.003064 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006215 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002924 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.004350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.199542 Printed all double excitations greater than 0.002705 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3770 % Double Excitation Contribution (+/-): 0.1386 % / 0.4844 % ||T1||/||T2|| : 12.6294 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 | | 0.700416 | | 7 2 | 1 1 | 3 | | -0.700399 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.016160 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.017419 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.016159 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.017419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015787 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 32.1131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4147 % Double Excitation Contribution (+/-): 0.2591 % / 1.3262 % ||T1||/||T2|| : 7.8790 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 | | 0.695838 | | 7 2 | 2 1 | 4 | | 0.695843 | +-----------------------------------------------------------------------------+ | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | -0.033884 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | -0.041164 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | -0.041166 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | -0.033883 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.198408 Printed all double excitations greater than 0.025182 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 : -109.2633850418903450 Iter. 1: Coupled cluster CCSD energy : -109.2263800130175326 Iter. 2: Coupled cluster CCSD energy : -109.2396342662553650 Iter. 3: Coupled cluster CCSD energy : -109.2431086327653134 Iter. 4: Coupled cluster CCSD energy : -109.2445483969615196 Iter. 5: Coupled cluster CCSD energy : -109.2447521318989772 Iter. 6: Coupled cluster CCSD energy : -109.2447774512881722 Iter. 7: Coupled cluster CCSD energy : -109.2447844524331941 Iter. 8: Coupled cluster CCSD energy : -109.2447843425318723 Iter. 9: Coupled cluster CCSD energy : -109.2447842402256839 Iter. 10: Coupled cluster CCSD energy : -109.2447841720763932 Iter. 11: Coupled cluster CCSD energy : -109.2447841921303535 Iter. 12: Coupled cluster CCSD energy : -109.2447842010494412 CCSD energy converged to within 0.10D-07 is -109.244784201049 Final 2-norm of the CC vector function: 1.29081789D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9043906664 Total RSTAR energy: -109.2633850419 Total CCSD energy: -109.2447842010 +--------------------------------------------+ ! 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 0.5779544040 15.7269393441 2 0.6469643725 17.6047961105 3 0.7089425206 19.2913073121 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.666829797013506 @@ 1 2 -108.597819828539883 @@ 1 3 -108.535841680401944 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6760 % Double Excitation Contribution : 99.3240 % ||T1||/||T2|| : 0.0825 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 | | 0.047579 | | 2 2 | 2 1 | 12 | | -0.019246 | | 3 3 | 1 1 | 13 | | 0.047580 | | 3 3 | 2 1 | 14 | | -0.019246 | | 5 5 | 1 1 | 15 | | -0.034482 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.381298 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.381297 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.782435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.016443 Printed all double excitations greater than 0.199323 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.282817 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.565620 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.282796 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.282818 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.565621 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.282799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4984 % Double Excitation Contribution : 99.5016 % ||T1||/||T2|| : 0.0708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.055165 | | 2 2 | 1 1 | 11 | | -0.024261 | | 3 3 | 1 1 | 13 | | 0.024268 | | 5 5 | 4 1 | 18 | | 0.024242 | +-----------------------------------------------------------------------------+ | 6 6 5 5 | 1 1 1 1 | 11 11 | 276 | -0.209956 | | 7 7 5 5 | 1 1 1 1 | 11 11 | 367 | 0.209967 | | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.642218 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.642248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.014120 Printed all double excitations greater than 0.199501 -------------------------- 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 0.7785181386 21.1845561825 2 0.8344700625 22.7070854818 3 0.9577704837 26.0622606167 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.466266062498065 @@ 1 2 -108.410314138571863 @@ 1 3 -108.287013717358221 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 21.1846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.7631 % Double Excitation Contribution (+/-): 79.5579 % / 4.6790 % ||T1||/||T2|| : 0.4326 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 | | -0.255447 | | 3 3 | 1 1 | 13 | | -0.255447 | | 5 5 | 1 1 | 15 | | -0.122000 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.869476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.079406 Printed all double excitations greater than 0.183561 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2232 % Double Excitation Contribution (+/-): 0.5109 % / 3.2659 % ||T1||/||T2|| : 5.0475 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.937266 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.070833 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.070833 | | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.045473 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.077445 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.077445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.196187 Printed all double excitations greater than 0.038868 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0626 % Double Excitation Contribution (+/-): 0.4597 % / 1.4777 % ||T1||/||T2|| : 7.1145 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 | | 0.558208 | | 1 1 | 2 2 | 7 | | 0.576657 | | 2 2 | 1 1 | 11 | | 0.360945 | | 3 3 | 1 1 | 13 | | 0.360945 | | 5 5 | 2 1 | 16 | | 0.253811 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.048176 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.048176 | | 1 6 5 2 | 1 1 1 1 | 19 13 | (-) 604 | -0.030226 | | 1 7 5 3 | 1 1 1 1 | 19 16 | (-) 607 | -0.030226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9877 Printed all single excitations greater than 0.198053 Printed all double excitations greater than 0.027838 ******************************************************************************* -------------------------- 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 0.4800000315 13.0614652784 2 0.6912360823 18.8094906149 3 0.7467177202 20.3192227820 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.764784169532462 @@ 2 2 -108.553548118762748 @@ 2 3 -108.498066480802848 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8083 % Double Excitation Contribution : 24.1917 % ||T1||/||T2|| : 1.7702 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 | | 0.863312 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.366521 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.169297 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.195059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.174136 Printed all double excitations greater than 0.098370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1372 % Double Excitation Contribution : 83.8628 % ||T1||/||T2|| : 0.4387 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 | | 0.394298 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.515358 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.241242 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.673214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9656 Printed all single excitations greater than 0.080342 Printed all double excitations greater than 0.183153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5002 % Double Excitation Contribution : 97.4998 % ||T1||/||T2|| : 0.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 2 1 | 6 | | 0.031634 | | 2 1 | 1 2 | 3 | | 0.058672 | | 6 5 | 1 1 | 11 | | -0.137678 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.463507 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | -0.213499 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.811006 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.031624 Printed all double excitations greater than 0.197484 ******************************************************************************* -------------------------- 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 0.4008105928 10.9066110349 2 0.6040679892 16.4375261444 3 0.6698040479 18.2262952926 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.843973608294078 @@ 2 2 -108.640716211800651 @@ 2 3 -108.574980153157981 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3241 % Double Excitation Contribution (+/-): 0.2064 % / 2.4695 % ||T1||/||T2|| : 6.0308 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 | | 0.977995 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.049708 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.098585 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.057010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8191 % Double Excitation Contribution (+/-): 16.1923 % / 81.9886 % ||T1||/||T2|| : 0.1361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.029288 | | 2 1 | 1 2 | 3 | | 0.106293 | | 2 1 | 2 2 | 4 | | -0.036733 | | 4 3 | 1 1 | 10 | | 0.029288 | | 6 5 | 1 1 | 11 | | 0.055247 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.592783 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.392336 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.648271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.026975 Printed all double excitations greater than 0.198173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7269 % Double Excitation Contribution (+/-): 38.7935 % / 55.4796 % ||T1||/||T2|| : 0.2465 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 | | 0.235179 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.608537 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.556951 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.460805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.047862 Printed all double excitations greater than 0.194189 ******************************************************************************* -------------------------- 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 0.4800000319 13.0614652897 2 0.6912360848 18.8094906846 3 0.7467177660 20.3192240268 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.764784169118315 @@ 3 2 -108.553548116201128 @@ 3 3 -108.498066435058789 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.0615 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8083 % Double Excitation Contribution : 24.1917 % ||T1||/||T2|| : 1.7702 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 | | 0.863312 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.169297 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.366521 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.195059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.174136 Printed all double excitations greater than 0.098370 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8095 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.1372 % Double Excitation Contribution : 83.8628 % ||T1||/||T2|| : 0.4387 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 | | 0.394298 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.515413 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.673158 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.241297 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.080342 Printed all double excitations greater than 0.183153 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.3192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5002 % Double Excitation Contribution : 97.4998 % ||T1||/||T2|| : 0.1601 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 2 1 | 7 | | 0.031631 | | 3 1 | 1 2 | 3 | | 0.058672 | | 7 5 | 1 1 | 11 | | -0.137681 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.213046 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.463058 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.811456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.031624 Printed all double excitations greater than 0.197484 ******************************************************************************* -------------------------- 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 0.4008105912 10.9066109928 2 0.6040679889 16.4375261362 3 0.6698040477 18.2262952865 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.843973609841584 @@ 3 2 -108.640716212101054 @@ 3 3 -108.574980153381418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.9066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3241 % Double Excitation Contribution (+/-): 0.2064 % / 2.4695 % ||T1||/||T2|| : 6.0308 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 | | 0.977995 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.098585 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.049708 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.057010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.197306 Printed all double excitations greater than 0.032716 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4375 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8191 % Double Excitation Contribution (+/-): 16.1923 % / 81.9886 % ||T1||/||T2|| : 0.1361 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.029289 | | 3 1 | 1 2 | 3 | | 0.106293 | | 3 1 | 2 2 | 4 | | -0.036733 | | 4 2 | 1 1 | 5 | | 0.029287 | | 7 5 | 1 1 | 11 | | 0.055247 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.592794 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.392336 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.648260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.026975 Printed all double excitations greater than 0.198173 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.7269 % Double Excitation Contribution (+/-): 38.7935 % / 55.4796 % ||T1||/||T2|| : 0.2465 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 | | 0.235179 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.556941 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.608537 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.460815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.047862 Printed all double excitations greater than 0.194189 ******************************************************************************* -------------------------- 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 3 1.04962507D+00 1.78030926D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.74307162 2 0.78293508 3 1.04962507 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 3 0.00178031 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6469641354 17.6047896575 2 0.7089429413 19.2913187578 3 0.7278976191 19.8071017800 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.597820065684203 @@ 4 2 -108.535841259780895 @@ 4 3 -108.516886581907968 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 17.6048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492216 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492222 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492223 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.2913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2576 % Double Excitation Contribution : 99.7424 % ||T1||/||T2|| : 0.0508 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 | | -0.017437 | | 3 2 | 1 1 | 3 | | -0.017437 | | 4 1 | 1 2 | 2 | | -0.039662 | | 8 5 | 1 1 | 7 | | 0.017426 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.301879 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.923425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.010150 Printed all double excitations greater than 0.199742 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.8071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1382 % Double Excitation Contribution : 99.8618 % ||T1||/||T2|| : 0.0372 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 | | 0.024651 | | 2 3 | 2 1 | 6 | | -0.008878 | | 3 2 | 1 1 | 3 | | 0.024651 | | 3 2 | 2 1 | 4 | | -0.008878 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.451403 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.528400 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.528400 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.451403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.007435 Printed all double excitations greater than 0.199862 ******************************************************************************* -------------------------- 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 0.5777555515 15.7215282904 2 0.6367589816 17.3270932977 3 0.6821890876 18.5633093673 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.667028649582988 @@ 4 2 -108.608025219439071 @@ 4 3 -108.562595113420372 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.7215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2094 % Double Excitation Contribution (+/-): 0.0515 % / 99.7391 % ||T1||/||T2|| : 0.0458 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 | | 0.031079 | | 3 2 | 1 1 | 3 | | 0.031079 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.481376 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.498101 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.498101 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.481376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.009152 Printed all double excitations greater than 0.199791 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 17.3271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7740 % Double Excitation Contribution (+/-): 0.1329 % / 99.0931 % ||T1||/||T2|| : 0.0883 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 | | -0.059085 | | 2 3 | 2 1 | 6 | | 0.019464 | | 3 2 | 1 1 | 3 | | 0.059085 | | 3 2 | 2 1 | 4 | | -0.019464 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.467651 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.507525 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.507525 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.467651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.017595 Printed all double excitations greater than 0.199225 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.5633 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0455 % Double Excitation Contribution (+/-): 0.5830 % / 99.3715 % ||T1||/||T2|| : 0.0213 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 | | -0.013539 | | 2 3 | 2 1 | 6 | | 0.006634 | | 3 2 | 1 1 | 3 | | 0.013539 | | 3 2 | 2 1 | 4 | | -0.006634 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.311446 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.925669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.004264 Printed all double excitations greater than 0.199955 ******************************************************************************* -------------------------- 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 0.3234420415 8.8013056604 2 0.5373949553 14.6232606012 3 0.7699775405 20.9521546870 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.921342159568766 @@ 5 2 -108.707389245749454 @@ 5 3 -108.474806660570280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.8013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5413 % Double Excitation Contribution : 3.4587 % ||T1||/||T2|| : 5.2833 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 | | -0.690769 | | 7 3 | 1 1 | 16 | | 0.690769 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.039990 | | 1 2 5 2 | 3 1 1 1 | 21 11 | 251 | -0.041099 | | 1 2 5 2 | 4 1 1 1 | 22 11 | 252 | 0.039356 | | 6 3 2 3 | 2 2 1 1 | 14 14 | 313 | 0.041099 | | 6 3 2 3 | 3 2 1 1 | 15 14 | 314 | -0.039356 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.039990 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.057896 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.050540 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.057896 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.050540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196511 Printed all double excitations greater than 0.037195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9691 % Double Excitation Contribution : 3.0309 % ||T1||/||T2|| : 5.6562 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 | | -0.325421 | | 5 1 | 2 2 | 8 | | 0.236168 | | 6 2 | 1 1 | 13 | | 0.627476 | | 7 3 | 1 1 | 16 | | 0.627476 | +-----------------------------------------------------------------------------+ | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.053647 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.053647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9772 Printed all single excitations greater than 0.196946 Printed all double excitations greater than 0.034819 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9522 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3425 % Double Excitation Contribution : 6.6575 % ||T1||/||T2|| : 3.7444 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 | | 0.913962 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.068813 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.068505 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.090650 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.090650 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.075320 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.056556 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.075320 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.056556 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9375 Printed all single excitations greater than 0.193228 Printed all double excitations greater than 0.051604 ******************************************************************************* -------------------------- 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 0.2042812429 5.5587753865 2 0.2587818723 7.0418129529 3 0.6699098280 18.2291737155 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.040502958185726 @@ 5 2 -108.986002328779605 @@ 5 3 -108.574874373057455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5057 % Double Excitation Contribution (+/-): 0.1377 % / 0.3565 % ||T1||/||T2|| : 14.1886 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 | | 0.697125 | | 7 3 | 1 1 | 16 | | 0.697125 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.014092 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199505 Printed all double excitations greater than 0.014061 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4573 % Double Excitation Contribution (+/-): 0.0807 % / 0.4620 % ||T1||/||T2|| : 13.5375 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 | | -0.699029 | | 7 3 | 1 1 | 16 | | 0.699029 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 5 1 2 1 | 11 1 | (-) 11 | 0.005241 | | 5 1 1 1 | 2 2 2 1 | 8 2 | (-) 31 | -0.002958 | | 5 1 1 1 | 4 2 2 1 | 10 2 | (-) 33 | 0.002958 | | 5 1 1 1 | 5 3 1 1 | 5 3 | (-) 51 | -0.003990 | | 5 1 1 1 | 1 3 2 1 | 7 3 | (-) 53 | 0.003990 | | 6 1 2 1 | 1 1 1 1 | 13 1 | (-) 13 | -0.005241 | | 6 1 2 1 | 1 2 1 2 | 13 7 | (-) 151 | 0.007534 | | 6 1 2 1 | 2 2 1 2 | 14 7 | (-) 152 | -0.005516 | | 6 1 2 1 | 3 2 1 2 | 15 7 | (-) 153 | -0.007534 | | 7 1 3 1 | 1 2 1 2 | 16 7 | (-) 154 | 0.005516 | | 5 2 1 2 | 5 1 2 1 | 11 11 | (+) 241 | 0.003730 | | 5 2 1 2 | 1 2 1 1 | 1 12 | (-) 254 | -0.013477 | | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | -0.003114 | | 5 2 1 2 | 3 2 1 1 | 3 12 | (-) 256 | 0.003731 | | 5 2 1 2 | 2 2 2 1 | 8 12 | (-) 261 | -0.004190 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (+) 267 | 0.005951 | | 6 2 2 2 | 2 2 1 1 | 14 12 | (-) 267 | -0.008122 | | 7 2 3 2 | 1 1 1 1 | 16 11 | (-) 246 | 0.003435 | | 1 2 5 2 | 3 1 1 1 | 21 11 | (-) 251 | -0.007727 | | 1 2 5 2 | 5 1 1 1 | 23 11 | (-) 253 | 0.012836 | | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014579 | | 1 2 5 2 | 4 2 1 1 | 22 12 | (-) 275 | -0.005004 | | 1 2 5 2 | 5 2 1 1 | 23 12 | (-) 276 | -0.003668 | | 5 3 1 3 | 1 1 1 1 | 1 13 | (-) 277 | 0.003830 | | 5 3 1 3 | 2 2 1 1 | 2 14 | (+) 301 | -0.003730 | | 5 3 1 3 | 1 2 2 1 | 7 14 | (-) 306 | -0.003435 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (+) 311 | -0.004940 | | 5 3 1 3 | 6 2 2 1 | 12 14 | (-) 311 | -0.012836 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (+) 312 | 0.003304 | | 6 3 2 3 | 1 2 1 1 | 13 14 | (-) 312 | 0.013477 | | 6 3 2 3 | 2 2 1 1 | 14 14 | (-) 313 | 0.007727 | | 7 3 3 3 | 3 1 1 1 | 18 13 | (-) 294 | -0.003467 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.003114 | | 7 3 3 3 | 2 2 1 1 | 17 14 | (-) 316 | -0.003731 | | 1 3 5 3 | 4 2 1 1 | 22 14 | (-) 321 | 0.004190 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (+) 327 | -0.005951 | | 5 5 1 5 | 5 1 1 1 | 5 15 | (-) 327 | 0.008122 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014579 | | 5 5 1 5 | 1 2 2 1 | 7 16 | (-) 352 | 0.003467 | | 5 5 1 5 | 2 4 1 1 | 2 18 | (-) 393 | -0.005130 | | 6 5 2 5 | 1 1 1 1 | 13 15 | (-) 335 | 0.005004 | | 6 5 2 5 | 2 1 1 1 | 14 15 | (-) 336 | 0.003668 | | 6 5 2 5 | 3 1 1 1 | 15 15 | (-) 337 | -0.003830 | | 1 5 5 5 | 5 3 1 1 | 23 17 | (-) 391 | 0.005130 | | 6 2 1 1 | 1 1 1 1 | 1 1 | (-) 461 | -0.003324 | | 6 2 1 1 | 2 1 1 1 | 2 1 | (-) 462 | -0.004404 | | 6 2 1 1 | 1 1 2 1 | 4 1 | (-) 464 | 0.006221 | | 6 2 1 1 | 3 1 2 1 | 6 1 | (-) 466 | -0.004169 | | 6 2 1 1 | 1 2 1 2 | 1 4 | (-) 506 | -0.006103 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 507 | 0.003308 | | 5 2 2 1 | 1 1 1 1 | 7 1 | (-) 467 | -0.011168 | | 5 2 2 1 | 2 1 1 1 | 8 1 | (-) 468 | 0.004416 | | 5 2 2 1 | 5 1 1 1 | 11 1 | (-) 471 | 0.004918 | | 5 2 2 1 | 5 1 1 2 | 11 3 | (+) 501 | 0.003806 | | 8 2 3 1 | 1 1 1 2 | 13 3 | (-) 503 | 0.003762 | | 2 2 5 1 | 2 1 1 2 | 15 3 | (-) 505 | -0.005013 | | 6 1 1 2 | 1 2 1 1 | 1 6 | (-) 536 | -0.003569 | | 6 1 1 2 | 1 3 2 1 | 4 7 | (+) 554 | -0.004652 | | 6 1 1 2 | 2 3 2 1 | 5 7 | (+) 555 | 0.005637 | | 6 1 1 2 | 1 5 1 1 | 1 9 | (-) 581 | -0.003256 | | 5 1 2 2 | 1 2 1 1 | 7 6 | (+) 542 | -0.004694 | | 5 1 2 2 | 5 3 1 1 | 11 7 | (-) 561 | -0.003327 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (+) 562 | 0.003095 | | 5 1 2 2 | 6 3 1 1 | 12 7 | (-) 562 | -0.003825 | | 5 1 2 2 | 1 5 1 1 | 7 9 | (-) 587 | -0.003864 | | 5 1 2 2 | 2 5 1 1 | 8 9 | (-) 588 | -0.011217 | | 8 1 3 2 | 1 2 1 1 | 13 6 | (-) 548 | 0.006577 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.014726 | | 2 1 5 2 | 2 2 1 1 | 15 6 | (-) 550 | -0.003898 | | 6 4 1 3 | 3 1 2 1 | 6 10 | (-) 601 | 0.003362 | | 5 6 2 5 | 4 1 1 1 | 10 11 | (-) 620 | 0.003563 | | 8 6 3 5 | 1 1 1 1 | 13 11 | (-) 623 | -0.004155 | | 8 6 3 5 | 1 3 1 1 | 13 13 | (-) 653 | -0.004608 | | 2 6 5 5 | 1 1 1 1 | 14 11 | (-) 624 | 0.003167 | | 7 3 1 1 | 1 1 1 1 | 1 1 | (-) 656 | 0.003324 | | 7 3 1 1 | 2 1 1 1 | 2 1 | (-) 657 | 0.004404 | | 7 3 1 1 | 1 1 2 1 | 4 1 | (-) 659 | -0.006221 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 701 | 0.005013 | | 7 3 1 1 | 2 2 1 2 | 2 4 | (-) 702 | -0.006103 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 703 | -0.003308 | | 8 3 2 1 | 1 1 1 1 | 7 1 | (-) 662 | 0.004169 | | 5 3 3 1 | 1 1 1 1 | 8 1 | (-) 663 | -0.011168 | | 5 3 3 1 | 2 1 1 1 | 9 1 | (-) 664 | -0.004416 | | 5 3 3 1 | 4 1 1 1 | 11 1 | (-) 666 | -0.004918 | | 5 3 3 1 | 4 1 1 2 | 11 3 | (+) 696 | -0.003806 | | 5 3 3 1 | 6 1 1 2 | 13 3 | (-) 698 | -0.003762 | | 7 1 1 3 | 1 1 1 1 | 1 6 | (-) 731 | 0.003569 | | 7 1 1 3 | 2 2 2 1 | 5 7 | (+) 750 | 0.004694 | | 7 1 1 3 | 3 2 2 1 | 6 7 | (-) 751 | -0.006577 | | 7 1 1 3 | 2 3 1 1 | 2 8 | (+) 762 | 0.004652 | | 7 1 1 3 | 3 3 1 1 | 3 8 | (+) 763 | -0.005637 | | 7 1 1 3 | 1 3 2 1 | 4 8 | (-) 764 | 0.003327 | | 7 1 1 3 | 3 5 2 1 | 6 10 | (-) 796 | -0.011217 | | 8 1 2 3 | 1 1 1 1 | 7 6 | (-) 737 | -0.003563 | | 5 1 3 3 | 4 1 1 1 | 11 6 | (-) 741 | -0.004155 | | 5 1 3 3 | 5 1 1 1 | 12 6 | (-) 742 | -0.003167 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.014726 | | 5 1 3 3 | 6 2 1 1 | 13 7 | (-) 758 | 0.003898 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (+) 770 | -0.003095 | | 5 1 3 3 | 3 3 1 1 | 10 8 | (-) 770 | 0.003825 | | 3 1 5 3 | 1 4 1 1 | 14 9 | (-) 789 | -0.003256 | | 3 1 5 3 | 2 4 1 1 | 15 9 | (-) 790 | -0.003864 | | 7 7 1 5 | 1 1 2 1 | 4 11 | (-) 809 | -0.003362 | | 5 7 3 5 | 6 3 1 1 | 13 13 | (-) 848 | 0.004608 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (+) 865 | -0.004901 | | 6 4 3 1 | 1 1 1 2 | 6 2 | (-) 865 | -0.006289 | | 6 4 3 1 | 2 1 1 2 | 7 2 | (-) 866 | -0.003480 | | 8 3 1 2 | 1 1 1 1 | 1 3 | (-) 869 | 0.004667 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (+) 871 | -0.004552 | | 7 3 2 2 | 1 1 1 1 | 3 3 | (-) 871 | -0.006933 | | 6 3 3 2 | 3 1 1 1 | 8 3 | (-) 876 | -0.003336 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (+) 886 | 0.004901 | | 4 3 5 2 | 1 2 1 1 | 9 4 | (-) 886 | 0.006289 | | 8 2 1 3 | 1 1 1 1 | 1 5 | (-) 887 | 0.003480 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (+) 888 | -0.004940 | | 8 2 1 3 | 1 1 2 1 | 2 5 | (-) 888 | -0.004667 | | 7 2 2 3 | 1 1 1 1 | 3 5 | (+) 889 | 0.003304 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (+) 892 | 0.004552 | | 6 2 3 3 | 1 1 1 1 | 6 5 | (-) 892 | 0.006933 | | 4 2 5 3 | 1 1 1 1 | 9 5 | (-) 895 | 0.003336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199457 Printed all double excitations greater than 0.002947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4680 % Double Excitation Contribution (+/-): 0.2426 % / 2.2894 % ||T1||/||T2|| : 6.2043 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 | | 0.958496 | | 5 1 | 2 2 | 8 | | -0.203594 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.045411 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.045411 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.072755 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.072755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197452 Printed all double excitations greater than 0.031825 ******************************************************************************* -------------------------- 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 0.2980806901 8.1111881838 2 0.7490028131 20.3814033223 3 0.8183485722 22.2683974164 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.946703510953853 @@ 6 2 -108.495781387923856 @@ 6 3 -108.426435628826368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1353 % Double Excitation Contribution : 5.8647 % ||T1||/||T2|| : 4.0064 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 | | 0.963362 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.051138 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.151956 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.092529 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.057494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8856 % Double Excitation Contribution : 10.1144 % ||T1||/||T2|| : 2.9811 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 | | 0.900197 | | 6 1 | 1 1 | 1 | | 0.215406 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.216320 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | 0.099907 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.088368 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.189616 Printed all double excitations greater than 0.063606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.7936 % Double Excitation Contribution : 55.2064 % ||T1||/||T2|| : 0.9008 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 | | -0.314823 | | 6 1 | 1 1 | 1 | | 0.566255 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.524626 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.184163 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.435713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.133856 Printed all double excitations greater than 0.148602 ******************************************************************************* -------------------------- 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 0.2486293309 6.7655482502 2 0.7013350498 19.0842975007 3 0.7779898551 21.1701808582 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.996154870104661 @@ 6 2 -108.543449151223754 @@ 6 3 -108.466794345965042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7612 % Double Excitation Contribution (+/-): 0.2267 % / 1.0121 % ||T1||/||T2|| : 8.9288 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 | | 0.985801 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022915 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.034059 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.054603 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.028595 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.022783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4263 % Double Excitation Contribution (+/-): 0.1427 % / 1.4310 % ||T1||/||T2|| : 7.9086 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 | | 0.936390 | | 5 2 | 2 1 | 8 | | -0.238544 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.066586 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.056575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1446 % Double Excitation Contribution (+/-): 10.2627 % / 61.5928 % ||T1||/||T2|| : 0.6258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 1 | 1 | | 0.509069 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.450206 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.310300 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.602358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.106103 Printed all double excitations greater than 0.169535 ******************************************************************************* -------------------------- 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 0.2980806901 8.1111881838 2 0.7490028131 20.3814033223 3 0.8183485722 22.2683974164 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.946703510953853 @@ 7 2 -108.495781387923856 @@ 7 3 -108.426435628826368 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1112 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.1353 % Double Excitation Contribution : 5.8647 % ||T1||/||T2|| : 4.0064 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 | | 0.963362 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.051138 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.092529 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.151956 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.057494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.194047 Printed all double excitations greater than 0.048434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 20.3814 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.8856 % Double Excitation Contribution : 10.1144 % ||T1||/||T2|| : 2.9811 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 | | 0.900197 | | 7 1 | 1 1 | 1 | | 0.215406 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.216320 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.088368 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | 0.099907 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.189616 Printed all double excitations greater than 0.063606 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 22.2684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 44.7936 % Double Excitation Contribution : 55.2064 % ||T1||/||T2|| : 0.9008 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 | | -0.314823 | | 7 1 | 1 1 | 1 | | 0.566255 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.184163 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.524626 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.435713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9585 Printed all single excitations greater than 0.133856 Printed all double excitations greater than 0.148602 ******************************************************************************* -------------------------- 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 0.2486293309 6.7655482502 2 0.7013350498 19.0842975007 3 0.7779898551 21.1701808582 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.996154870104647 @@ 7 2 -108.543449151223768 @@ 7 3 -108.466794345965042 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7612 % Double Excitation Contribution (+/-): 0.2267 % / 1.0121 % ||T1||/||T2|| : 8.9288 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 | | 0.985801 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.022915 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.028595 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.054603 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.034059 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.022783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.198757 Printed all double excitations greater than 0.022260 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.0843 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4263 % Double Excitation Contribution (+/-): 0.1427 % / 1.4310 % ||T1||/||T2|| : 7.9086 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 | | 0.936390 | | 5 3 | 2 1 | 9 | | -0.238544 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.066586 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.056575 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.198420 Printed all double excitations greater than 0.025089 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.1446 % Double Excitation Contribution (+/-): 10.2627 % / 61.5928 % ||T1||/||T2|| : 0.6258 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 1 | 1 | | 0.509069 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.310300 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.450206 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.602358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.106103 Printed all double excitations greater than 0.169535 ******************************************************************************* -------------------------- 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 0.3052705284 8.3068336367 2 0.3234416132 8.8012940051 3 0.9828615195 26.7450224315 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.939513672634135 @@ 8 2 -108.921342587893093 @@ 8 3 -108.261922681579790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.3068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8259 % Double Excitation Contribution : 2.1741 % ||T1||/||T2|| : 6.7079 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 | | -0.694667 | | 7 2 | 1 1 | 3 | | 0.694668 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009700 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009700 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007497 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007497 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.014300 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010633 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.014300 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010633 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012202 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007060 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.025321 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.015961 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.022625 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.021023 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.013986 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016392 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015230 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016392 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012202 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007060 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.022625 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.021023 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.025321 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.015961 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.013986 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015230 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009836 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009836 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006415 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009070 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012178 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.021790 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007704 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012443 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.021790 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009287 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007631 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012443 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007470 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.006410 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006803 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006848 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006214 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013255 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013255 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006803 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023006 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023006 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006848 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009709 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006214 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006415 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009070 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012178 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007704 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012443 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012443 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.021790 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.021790 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009287 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007631 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007470 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.006410 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006803 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006848 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006214 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013255 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013255 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006803 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023006 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006848 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006214 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023006 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009709 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.007117 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.006622 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.006883 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020594 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007060 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.013986 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.015999 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010068 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006921 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007580 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012202 | | 6 1 3 1 | 1 1 1 2 | 6 6 | 602 | 0.009558 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.018027 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.012254 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008259 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019432 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.012965 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012202 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.007117 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007060 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.013986 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.012254 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.012965 | | 7 3 2 3 | 3 1 1 1 | 5 13 | 664 | -0.009558 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008259 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.018027 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.006622 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.006883 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.015999 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006921 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007580 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020595 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019432 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010068 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.197814 Printed all double excitations greater than 0.005898 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.8013 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5412 % Double Excitation Contribution : 3.4588 % ||T1||/||T2|| : 5.2831 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 | | 0.690765 | | 7 2 | 1 1 | 3 | | 0.690774 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.057912 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.050538 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.057913 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.050538 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.196511 Printed all double excitations greater than 0.037196 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.7450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0372 % Double Excitation Contribution : 99.9628 % ||T1||/||T2|| : 0.0193 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 | | -0.012873 | | 6 3 | 2 1 | 7 | | 0.004411 | | 7 2 | 1 1 | 3 | | 0.012873 | | 7 2 | 2 1 | 4 | | -0.004409 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684306 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684305 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.003856 Printed all double excitations greater than 0.199963 ******************************************************************************* -------------------------- 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 0.2587786143 7.0417242994 2 0.2936171639 7.9897294577 3 0.8005430017 21.7838831962 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.986005586734564 @@ 8 2 -108.951167037144188 @@ 8 3 -108.444241199334996 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.0417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4572 % Double Excitation Contribution (+/-): 0.0807 % / 0.4621 % ||T1||/||T2|| : 13.5364 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 | | 0.699028 | | 7 2 | 1 1 | 3 | | 0.699029 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.005239 | | 5 4 1 1 | 5 1 1 1 | 5 1 | (-) 5 | -0.005240 | | 5 4 1 1 | 4 1 2 1 | 10 1 | (-) 10 | 0.002957 | | 5 4 1 1 | 6 1 2 1 | 12 1 | (-) 12 | 0.002957 | | 7 4 3 1 | 2 1 1 1 | 17 1 | (-) 17 | 0.003990 | | 1 4 5 1 | 1 1 1 1 | 19 1 | (-) 19 | 0.003990 | | 5 3 1 2 | 6 1 1 1 | 6 3 | (-) 52 | -0.007533 | | 5 3 1 2 | 1 1 2 1 | 7 3 | (-) 53 | 0.005517 | | 5 3 1 2 | 2 1 2 1 | 8 3 | (-) 54 | -0.007533 | | 5 3 1 2 | 3 1 2 1 | 9 3 | (-) 55 | 0.005517 | | 7 3 3 2 | 3 2 1 1 | 18 4 | (-) 87 | 0.008140 | | 1 3 5 2 | 1 2 1 1 | 19 4 | (-) 88 | -0.006776 | | 1 3 5 2 | 2 2 1 1 | 20 4 | (-) 89 | 0.012428 | | 1 3 5 2 | 3 2 1 1 | 21 4 | (-) 90 | -0.008449 | | 5 2 1 3 | 2 1 1 1 | 2 5 | (-) 94 | -0.004731 | | 5 2 1 3 | 4 1 1 1 | 4 5 | (-) 96 | -0.007884 | | 5 2 1 3 | 2 2 1 1 | 2 6 | (-) 117 | -0.004731 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (+) 108 | 0.004942 | | 7 2 3 3 | 1 1 1 1 | 16 5 | (-) 108 | 0.012427 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (+) 109 | -0.003304 | | 7 2 3 3 | 2 1 1 1 | 17 5 | (-) 109 | -0.008449 | | 7 2 3 3 | 3 1 1 1 | 18 5 | (-) 110 | 0.008140 | | 1 2 5 3 | 1 1 1 1 | 19 5 | (-) 111 | -0.006776 | | 1 2 5 3 | 5 1 1 1 | 23 5 | (-) 115 | -0.007884 | | 1 2 5 3 | 3 2 1 1 | 21 6 | (-) 136 | -0.005129 | | 1 2 5 3 | 5 2 1 1 | 23 6 | (-) 138 | -0.005129 | | 6 3 1 1 | 1 1 1 1 | 1 1 | (-) 162 | 0.003324 | | 6 3 1 1 | 2 1 1 1 | 2 1 | (-) 163 | 0.004404 | | 6 3 1 1 | 1 1 2 1 | 4 1 | (-) 165 | -0.006223 | | 6 3 1 1 | 2 1 2 1 | 5 1 | (-) 166 | -0.011169 | | 6 3 1 1 | 1 2 1 2 | 1 4 | (-) 207 | 0.005017 | | 6 3 1 1 | 3 2 1 2 | 3 4 | (-) 209 | -0.003308 | | 5 3 2 1 | 1 1 1 1 | 7 1 | (-) 168 | 0.004170 | | 5 3 2 1 | 3 1 1 1 | 9 1 | (-) 170 | -0.004416 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.004915 | | 5 3 2 1 | 5 1 1 2 | 11 3 | (+) 202 | -0.003806 | | 8 3 3 1 | 1 1 1 2 | 13 3 | (-) 204 | -0.003764 | | 2 3 5 1 | 1 1 1 2 | 14 3 | (-) 205 | -0.006102 | | 6 1 1 3 | 1 1 1 1 | 1 6 | (-) 237 | 0.003570 | | 6 1 1 3 | 1 2 2 1 | 4 7 | (+) 255 | 0.004651 | | 6 1 1 3 | 2 2 2 1 | 5 7 | (+) 256 | -0.005638 | | 6 1 1 3 | 1 4 1 1 | 1 9 | (-) 282 | -0.003563 | | 6 1 1 3 | 2 4 1 1 | 2 9 | (-) 283 | -0.004154 | | 6 1 1 3 | 3 4 2 1 | 6 9 | (-) 287 | -0.003166 | | 6 1 1 3 | 3 5 2 1 | 6 10 | (-) 302 | -0.003363 | | 5 1 2 3 | 1 1 1 1 | 7 6 | (+) 243 | 0.004695 | | 5 1 2 3 | 5 1 1 1 | 11 6 | (-) 247 | -0.006578 | | 5 1 2 3 | 3 2 1 1 | 9 7 | (-) 260 | 0.003327 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (+) 263 | -0.003097 | | 5 1 2 3 | 6 2 1 1 | 12 7 | (-) 263 | 0.003823 | | 5 1 2 3 | 2 4 1 1 | 8 9 | (+) 289 | 0.004551 | | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.014727 | | 2 1 5 3 | 2 1 1 1 | 15 6 | (-) 251 | 0.003899 | | 6 7 1 5 | 2 2 1 1 | 2 12 | (-) 328 | 0.011217 | | 5 7 2 5 | 4 1 1 1 | 10 11 | (-) 321 | 0.003256 | | 8 7 3 5 | 1 3 1 1 | 13 13 | (-) 354 | 0.004607 | | 2 7 5 5 | 1 1 1 1 | 14 11 | (-) 325 | 0.003863 | | 7 2 1 1 | 1 1 1 1 | 1 1 | (-) 357 | 0.003324 | | 7 2 1 1 | 2 1 1 1 | 2 1 | (-) 358 | 0.004404 | | 7 2 1 1 | 1 1 2 1 | 4 1 | (-) 360 | -0.006223 | | 7 2 1 1 | 3 1 2 1 | 6 1 | (-) 362 | 0.004169 | | 7 2 1 1 | 2 2 1 2 | 2 4 | (-) 403 | -0.003308 | | 7 2 1 1 | 1 2 2 2 | 4 4 | (-) 405 | -0.006102 | | 5 2 3 1 | 1 1 1 1 | 8 1 | (-) 364 | -0.004416 | | 5 2 3 1 | 3 1 1 1 | 10 1 | (-) 366 | -0.011169 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | -0.004915 | | 5 2 3 1 | 4 1 1 2 | 11 3 | (+) 397 | -0.003806 | | 5 2 3 1 | 6 1 1 2 | 13 3 | (-) 399 | -0.003764 | | 3 2 5 1 | 2 1 1 2 | 15 3 | (-) 401 | 0.005017 | | 7 1 1 2 | 1 2 1 1 | 1 6 | (-) 432 | 0.003570 | | 7 1 1 2 | 2 3 2 1 | 5 7 | (+) 451 | 0.004694 | | 7 1 1 2 | 2 4 1 1 | 2 8 | (+) 463 | 0.004652 | | 7 1 1 2 | 3 4 1 1 | 3 8 | (+) 464 | -0.005638 | | 7 1 1 2 | 3 4 2 1 | 6 8 | (-) 467 | -0.003327 | | 8 1 2 2 | 1 2 1 1 | 7 6 | (-) 438 | 0.003256 | | 5 1 3 2 | 3 2 1 1 | 10 6 | (-) 441 | -0.003863 | | 5 1 3 2 | 1 3 1 1 | 8 7 | (-) 454 | 0.006578 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.014728 | | 5 1 3 2 | 6 3 1 1 | 13 7 | (-) 459 | 0.003899 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (+) 471 | -0.003097 | | 5 1 3 2 | 3 4 1 1 | 10 8 | (-) 471 | 0.003823 | | 3 1 5 2 | 1 2 1 1 | 14 6 | (-) 445 | 0.011217 | | 3 1 5 2 | 1 5 1 1 | 14 9 | (-) 490 | 0.003563 | | 7 4 1 3 | 3 1 1 1 | 3 10 | (-) 494 | 0.003166 | | 7 4 1 3 | 2 1 2 1 | 5 10 | (-) 496 | 0.004154 | | 7 4 1 3 | 3 1 2 1 | 6 10 | (+) 497 | -0.004551 | | 7 6 1 5 | 1 1 2 1 | 4 11 | (-) 510 | -0.003362 | | 5 6 3 5 | 6 3 1 1 | 13 13 | (-) 549 | 0.004607 | | 8 1 1 1 | 1 1 1 2 | 1 6 | (-) 597 | -0.003435 | | 8 1 1 1 | 1 2 1 2 | 1 7 | (-) 606 | 0.003112 | | 8 1 1 1 | 1 2 2 2 | 2 7 | (-) 607 | -0.003733 | | 8 1 1 1 | 1 4 1 2 | 1 9 | (-) 624 | 0.010033 | | 7 1 2 1 | 3 5 1 1 | 5 5 | (+) 592 | -0.003728 | | 7 1 2 1 | 1 1 1 2 | 3 6 | (-) 599 | 0.003481 | | 7 1 2 1 | 2 2 1 2 | 4 7 | (-) 609 | -0.006934 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (+) 618 | -0.005952 | | 7 1 2 1 | 2 3 1 2 | 4 8 | (-) 618 | 0.008124 | | 7 1 2 1 | 1 4 1 2 | 3 9 | (-) 626 | 0.005004 | | 7 1 2 1 | 2 4 1 2 | 4 9 | (-) 627 | 0.003669 | | 7 1 2 1 | 3 4 1 2 | 5 9 | (-) 628 | -0.003831 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (+) 594 | 0.004902 | | 6 1 3 1 | 2 5 1 1 | 7 5 | (-) 594 | 0.006290 | | 6 1 3 1 | 2 1 1 2 | 7 6 | (-) 603 | 0.006108 | | 6 1 3 1 | 3 1 1 2 | 8 6 | (-) 604 | -0.005072 | | 6 1 3 1 | 2 2 1 2 | 7 7 | (-) 612 | 0.004191 | | 6 1 3 1 | 3 3 1 2 | 8 8 | (-) 622 | 0.006513 | | 4 1 5 1 | 1 1 1 2 | 9 6 | (-) 605 | 0.005628 | | 8 2 1 2 | 1 2 2 1 | 2 12 | (+) 652 | -0.003728 | | 7 2 2 2 | 2 1 1 1 | 4 11 | (-) 645 | 0.002986 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (+) 654 | -0.004902 | | 7 2 2 2 | 2 2 1 1 | 4 12 | (-) 654 | -0.006290 | | 6 2 3 2 | 2 2 1 1 | 7 12 | (-) 657 | -0.003435 | | 4 2 5 2 | 1 2 1 1 | 9 12 | (-) 659 | -0.003481 | | 8 3 1 3 | 1 2 1 1 | 1 14 | (-) 669 | 0.006934 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (+) 662 | -0.004942 | | 7 3 2 3 | 1 1 1 1 | 3 13 | (-) 662 | -0.005072 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (+) 663 | 0.003304 | | 7 3 2 3 | 2 1 1 1 | 4 13 | (-) 663 | 0.005628 | | 7 3 2 3 | 2 2 1 1 | 4 14 | (-) 672 | 0.004191 | | 6 3 3 3 | 1 1 1 1 | 6 13 | (-) 665 | 0.006108 | | 6 3 3 3 | 2 1 1 1 | 7 13 | (-) 666 | 0.003111 | | 6 3 3 3 | 3 1 1 1 | 8 13 | (-) 667 | -0.003732 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (+) 678 | -0.005952 | | 8 5 1 5 | 1 1 1 1 | 1 15 | (-) 678 | 0.008124 | | 8 5 1 5 | 1 2 1 1 | 1 16 | (-) 687 | 0.003669 | | 8 5 1 5 | 1 2 2 1 | 2 16 | (-) 688 | -0.003831 | | 7 5 2 5 | 3 1 1 1 | 5 15 | (-) 682 | 0.010033 | | 6 5 3 5 | 2 1 1 1 | 7 15 | (-) 684 | 0.006513 | | 6 5 3 5 | 3 3 1 1 | 8 17 | (-) 703 | 0.002986 | | 4 5 5 5 | 1 1 1 1 | 9 15 | (-) 686 | 0.005004 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.199456 Printed all double excitations greater than 0.002947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9897 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0641 % Double Excitation Contribution (+/-): 0.1013 % / 0.8346 % ||T1||/||T2|| : 10.2882 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 | | 0.698924 | | 7 2 | 1 1 | 3 | | -0.698927 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.029044 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.025464 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.029044 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.025464 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199062 Printed all double excitations greater than 0.019348 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.7839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4176 % Double Excitation Contribution (+/-): 0.3371 % / 98.2453 % ||T1||/||T2|| : 0.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 1 | 9 | | 0.059557 | | 8 1 | 1 2 | 2 | | -0.102655 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.690900 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.690898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.023812 Printed all double excitations greater than 0.198577 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 : -109.2447842010494412 Iter. 1: Coupled cluster CC3 energy : -109.2643744064999396 Iter. 2: Coupled cluster CC3 energy : -109.2615035764377183 Iter. 3: Coupled cluster CC3 energy : -109.2621969244123079 Iter. 4: Coupled cluster CC3 energy : -109.2622608171637495 Iter. 5: Coupled cluster CC3 energy : -109.2622818366438935 Iter. 6: Coupled cluster CC3 energy : -109.2622935011890775 Iter. 7: Coupled cluster CC3 energy : -109.2622971802509113 Iter. 8: Coupled cluster CC3 energy : -109.2622980516409967 Iter. 9: Coupled cluster CC3 energy : -109.2622980815918936 Iter. 10: Coupled cluster CC3 energy : -109.2622980883141395 CC3 energy converged to within 0.10D-07 is -109.262298088314 Final 2-norm of the CC vector function: 3.60948369D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.9043906664 Total RSTAR energy: -109.2447842010 Total CC3 energy: -109.2622980883 +--------------------------------------------+ ! 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= 0.708943 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5092756442 13.8580952232 2 0.5865240360 15.9601308907 3 0.6118738903 16.6499355157 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.753022444108936 @@ 1 2 -108.675774052361959 @@ 1 3 -108.650424198060449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.8581 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4731 % Double Excitation Contribution : 99.5269 % ||T1||/||T2|| : 0.0689 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 | | -0.015650 | | 2 2 | 1 1 | 11 | | 0.040888 | | 2 2 | 2 1 | 12 | | -0.017138 | | 3 3 | 1 1 | 13 | | 0.040888 | | 3 3 | 2 1 | 14 | | -0.017138 | | 5 5 | 1 1 | 15 | | -0.022737 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376378 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376378 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.013756 Printed all double excitations greater than 0.199526 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.283026 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.566051 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.283024 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.283022 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.566050 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.283022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2801 % Double Excitation Contribution : 99.7199 % ||T1||/||T2|| : 0.0530 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 | | 0.046069 | | 2 2 | 1 1 | 11 | | -0.012240 | | 3 3 | 1 1 | 13 | | 0.012240 | | 5 5 | 4 1 | 18 | | 0.017052 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.644831 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.644830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.010585 Printed all double excitations greater than 0.199720 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.611874 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511535 13.919586 2 0.588521 16.014463 3 0.615557 16.750160 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= 0.615557 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511456 13.917438 2 0.588448 16.012473 3 0.615421 16.746468 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= 0.615421 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.511459 13.917517 2 0.588450 16.012547 3 0.615426 16.746599 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.646871889206807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4784 % Double Excitation Contribution : 99.5216 % ||T1||/||T2|| : 0.0693 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 | | -0.015672 | | 2 2 | 1 1 | 11 | | 0.041088 | | 2 2 | 2 1 | 12 | | -0.017199 | | 3 3 | 1 1 | 13 | | 0.041088 | | 3 3 | 2 1 | 14 | | -0.017199 | | 5 5 | 1 1 | 15 | | -0.023099 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376426 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376426 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788390 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.013833 Printed all double excitations greater than 0.199521 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.283007 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.566030 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.283005 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.283010 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.566041 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.283010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.7466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2856 % Double Excitation Contribution : 99.7144 % ||T1||/||T2|| : 0.0535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 3 2 | 8 | | 0.046346 | | 2 2 | 1 1 | 11 | | -0.012553 | | 3 3 | 1 1 | 13 | | 0.012553 | | 5 5 | 4 1 | 18 | | 0.017434 | +-----------------------------------------------------------------------------+ | 6 6 1 1 | 1 1 2 2 | 4 4 | 706 | 0.644893 | | 7 7 1 1 | 1 1 2 2 | 4 4 | 826 | -0.644892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9135 Printed all single excitations greater than 0.010689 Printed all double excitations greater than 0.199714 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= 0.588450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512058 13.933805 2 0.588987 16.027158 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= 0.588987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.512047 13.933497 2 0.588977 16.026872 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.673321364606736 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4793 % Double Excitation Contribution : 99.5207 % ||T1||/||T2|| : 0.0694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 7 | | -0.015673 | | 2 2 | 1 1 | 11 | | 0.041129 | | 2 2 | 2 1 | 12 | | -0.017216 | | 3 3 | 1 1 | 13 | | 0.041129 | | 3 3 | 2 1 | 14 | | -0.017216 | | 5 5 | 1 1 | 15 | | -0.023132 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376437 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376437 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9538 Printed all single excitations greater than 0.013847 Printed all double excitations greater than 0.199520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | -0.283008 | | 7 6 3 2 | 1 1 1 1 | 16 13 | 553 | 0.566021 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | -0.283007 | | 7 7 2 2 | 1 1 1 1 | 3 3 | 942 | 0.283008 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.566025 | | 6 6 3 3 | 1 1 1 1 | 6 6 | 957 | 0.283008 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.512047 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513721 13.979048 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.513721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.513687 13.978128 Converged root to diff. 0.000034 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.748611323625681 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4835 % Double Excitation Contribution : 99.5165 % ||T1||/||T2|| : 0.0697 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 | | -0.015675 | | 2 2 | 1 1 | 11 | | 0.041278 | | 2 2 | 2 1 | 12 | | -0.017260 | | 3 3 | 1 1 | 13 | | 0.041278 | | 3 3 | 2 1 | 14 | | -0.017260 | | 5 5 | 1 1 | 15 | | -0.023449 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 13 13 | 511 | 0.376461 | | 7 7 3 3 | 1 1 1 1 | 16 16 | 556 | 0.376461 | | 6 7 3 2 | 1 1 1 1 | 6 3 | 954 | 0.788259 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.013907 Printed all double excitations greater than 0.199516 -------------------------- 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= 0.957770 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6876699586 18.7124514531 2 0.8255445573 22.4642101311 3 0.9474850452 25.7823795984 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.574628129716231 @@ 1 2 -108.436753531015910 @@ 1 3 -108.314813043104806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2079 % Double Excitation Contribution (+/-): 90.6010 % / 5.1911 % ||T1||/||T2|| : 0.2096 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 | | -0.123886 | | 2 2 | 2 1 | 12 | | 0.056800 | | 3 3 | 1 1 | 13 | | -0.123886 | | 3 3 | 2 1 | 14 | | 0.056800 | | 5 5 | 1 1 | 15 | | -0.066308 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.927438 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.041027 Printed all double excitations greater than 0.195747 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8366 % Double Excitation Contribution (+/-): 0.4142 % / 6.7492 % ||T1||/||T2|| : 3.6000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.920207 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.098226 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.098226 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.130833 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.130833 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9488 Printed all single excitations greater than 0.192704 Printed all double excitations greater than 0.053529 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1809 % Double Excitation Contribution (+/-): 1.3566 % / 6.4625 % ||T1||/||T2|| : 3.4335 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 | | 0.509633 | | 1 1 | 2 2 | 7 | | 0.600797 | | 2 2 | 1 1 | 11 | | 0.325620 | | 3 3 | 1 1 | 13 | | 0.325620 | | 5 5 | 2 1 | 16 | | 0.268017 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.062629 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.127301 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.062629 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.127301 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.095135 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.095135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.192022 Printed all double excitations greater than 0.055925 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.947485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.688046 18.722680 2 0.825593 22.465523 3 0.947578 25.784909 Converged root to diff. -0.000093 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.314720088659314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.7227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.2328 % Double Excitation Contribution (+/-): 90.5776 % / 5.1896 % ||T1||/||T2|| : 0.2102 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 | | -0.124350 | | 2 2 | 2 1 | 12 | | 0.056858 | | 3 3 | 1 1 | 13 | | -0.124350 | | 3 3 | 2 1 | 14 | | 0.056858 | | 5 5 | 1 1 | 15 | | -0.066337 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.927314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.041147 Printed all double excitations greater than 0.195721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8587 % Double Excitation Contribution (+/-): 0.4136 % / 6.7277 % ||T1||/||T2|| : 3.6060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.920331 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.098102 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.098102 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.130549 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.130549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.192726 Printed all double excitations greater than 0.053446 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.7849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3234 % Double Excitation Contribution (+/-): 1.3354 % / 6.3412 % ||T1||/||T2|| : 3.4679 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 | | 0.509816 | | 1 1 | 2 2 | 7 | | 0.601208 | | 2 2 | 1 1 | 11 | | 0.326424 | | 3 3 | 1 1 | 13 | | 0.326425 | | 5 5 | 2 1 | 16 | | 0.267796 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (+) 505 | 0.061874 | | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | -0.126270 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (+) 547 | 0.061874 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | -0.126270 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.093497 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.093497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.192170 Printed all double excitations greater than 0.055413 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= 0.825593 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692279 18.837880 2 0.826154 22.480781 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= 0.826154 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.692263 18.837428 2 0.826155 22.480820 Converged root to diff. -0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.436143112329262 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.8374 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5342 % Double Excitation Contribution (+/-): 90.2987 % / 5.1671 % ||T1||/||T2|| : 0.2179 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 | | -0.129888 | | 2 2 | 2 1 | 12 | | 0.057467 | | 3 3 | 1 1 | 13 | | -0.129888 | | 3 3 | 2 1 | 14 | | 0.057467 | | 5 5 | 1 1 | 15 | | -0.066631 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.925882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9498 Printed all single excitations greater than 0.042588 Printed all double excitations greater than 0.195413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.4808 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1217 % Double Excitation Contribution (+/-): 0.4117 % / 6.4667 % ||T1||/||T2|| : 3.6795 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 1 | 15 | | 0.921648 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 13 7 | (-) 505 | 0.096465 | | 7 5 3 1 | 1 1 1 2 | 16 7 | (-) 547 | 0.096465 | | 5 6 2 1 | 1 1 1 2 | 7 4 | (-) 721 | -0.127115 | | 5 7 3 1 | 1 1 1 2 | 8 4 | (-) 848 | -0.127115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.192999 Printed all double excitations greater than 0.052453 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.692263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696500 18.952724 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696500 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696374 18.949313 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.696374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.696378 18.949404 Converged root to diff. -0.000003 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.565920273209883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.9494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.8413 % Double Excitation Contribution (+/-): 90.0127 % / 5.1460 % ||T1||/||T2|| : 0.2256 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 | | -0.135290 | | 2 2 | 2 1 | 12 | | 0.058048 | | 3 3 | 1 1 | 13 | | -0.135290 | | 3 3 | 2 1 | 14 | | 0.058048 | | 5 5 | 1 1 | 15 | | -0.067011 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 16 13 | (+) 553 | -0.924412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.044006 Printed all double excitations greater than 0.195099 ******************************************************************************* -------------------------- 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= 0.746718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4574767579 12.4485758256 2 0.6035592177 16.4236817668 3 0.6088841264 16.5685799038 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.804821330440191 @@ 2 2 -108.658738870594718 @@ 2 3 -108.653413961879849 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.4630 % Double Excitation Contribution : 42.5370 % ||T1||/||T2|| : 1.1623 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 | | 0.750709 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.493330 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.216134 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.302501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.151609 Printed all double excitations greater than 0.130441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0527 % Double Excitation Contribution : 99.9473 % ||T1||/||T2|| : 0.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.016241 | | 4 3 | 1 1 | 10 | | -0.016233 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491988 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.492041 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491994 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.492168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004593 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6443 % Double Excitation Contribution : 68.3557 % ||T1||/||T2|| : 0.6804 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 | | 0.557098 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.329268 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.317933 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.648624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.112507 Printed all double excitations greater than 0.165355 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= 0.608884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459215 12.495873 2 0.607931 16.542647 3 0.612816 16.675577 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= 0.612816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459165 12.494526 2 0.607812 16.539404 3 0.612720 16.672954 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.649578277592170 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7104 % Double Excitation Contribution : 41.2896 % ||T1||/||T2|| : 1.1924 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 | | 0.758909 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.485819 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213331 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.296211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.153245 Printed all double excitations greater than 0.128514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0536 % Double Excitation Contribution : 99.9464 % ||T1||/||T2|| : 0.0232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.016366 | | 4 3 | 1 1 | 10 | | -0.016365 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491964 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491968 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491964 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004629 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.5416 % Double Excitation Contribution : 69.4584 % ||T1||/||T2|| : 0.6631 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 | | 0.547234 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.344826 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.313022 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | -0.651530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.110529 Printed all double excitations greater than 0.166683 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= 0.607812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459223 12.496100 2 0.607964 16.543530 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= 0.607964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459221 12.496050 2 0.607959 16.543405 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.654339106149806 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7420 % Double Excitation Contribution : 41.2580 % ||T1||/||T2|| : 1.1932 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 | | 0.759116 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.485640 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.213245 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.296065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.153287 Printed all double excitations greater than 0.128465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0536 % Double Excitation Contribution : 99.9464 % ||T1||/||T2|| : 0.0232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.016366 | | 4 3 | 1 1 | 10 | | -0.016365 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491964 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.491968 | | 6 7 3 1 | 2 1 1 2 | 7 4 | 730 | 0.491964 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.491976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004629 Printed all double excitations greater than 0.199946 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460878 12.541118 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460860 12.540644 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.801437898863512 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.9434 % Double Excitation Contribution : 40.0566 % ||T1||/||T2|| : 1.2233 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 | | 0.766926 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.478293 | | 5 5 2 1 | 4 6 1 1 | 10 6 | 436 | 0.210597 | | 6 5 3 3 | 2 2 1 1 | 7 9 | 775 | 0.289807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.154846 Printed all double excitations greater than 0.126581 ******************************************************************************* -------------------------- 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= 0.669804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3968419895 10.7986198469 2 0.5168265589 14.0635660637 3 0.5712932474 15.5456800505 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.865456098815116 @@ 2 2 -108.745471529428599 @@ 2 3 -108.691004840953966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4891 % Double Excitation Contribution (+/-): 0.2250 % / 4.2860 % ||T1||/||T2|| : 4.6009 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 | | 0.968683 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051839 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.141036 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.096504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8159 % Double Excitation Contribution (+/-): 20.6821 % / 77.5020 % ||T1||/||T2|| : 0.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.027018 | | 2 1 | 1 2 | 3 | | 0.085679 | | 2 1 | 2 2 | 4 | | -0.032478 | | 4 3 | 1 1 | 10 | | 0.027018 | | 6 5 | 1 1 | 11 | | 0.088262 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.597878 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.445203 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.598894 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.026951 Printed all double excitations greater than 0.198176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8367 % Double Excitation Contribution (+/-): 34.6015 % / 51.5618 % ||T1||/||T2|| : 0.4007 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 | | 0.367947 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.577513 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.490437 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.499720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.074395 Printed all double excitations greater than 0.185648 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= 0.571293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397188 10.808047 2 0.520037 14.150922 3 0.574980 15.646013 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= 0.574980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397190 10.808089 2 0.519920 14.147745 3 0.574848 15.642403 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= 0.574848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397190 10.808087 2 0.519924 14.147857 3 0.574853 15.642533 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.687445551323606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5960 % Double Excitation Contribution (+/-): 0.2249 % / 4.1791 % ||T1||/||T2|| : 4.6590 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 | | 0.969235 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051658 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.138910 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.094548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8152 % Double Excitation Contribution (+/-): 20.3509 % / 77.8339 % ||T1||/||T2|| : 0.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.027080 | | 2 1 | 1 2 | 3 | | 0.086346 | | 2 1 | 2 2 | 4 | | -0.032518 | | 4 3 | 1 1 | 10 | | 0.027080 | | 6 5 | 1 1 | 11 | | 0.087512 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.597478 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.441560 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.602887 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.026946 Printed all double excitations greater than 0.198176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2640 % Double Excitation Contribution (+/-): 34.9362 % / 51.7998 % ||T1||/||T2|| : 0.3911 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 | | 0.360236 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | 0.580197 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | 0.495055 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.497670 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.072840 Printed all double excitations greater than 0.186264 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= 0.519924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397363 10.812801 2 0.521619 14.193978 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= 0.521619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397366 10.812881 2 0.521569 14.192602 Converged root to diff. 0.000051 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.740729528680617 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6502 % Double Excitation Contribution (+/-): 0.2251 % / 4.1248 % ||T1||/||T2|| : 4.6893 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 | | 0.969514 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051579 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.137826 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.093506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8148 % Double Excitation Contribution (+/-): 20.1854 % / 77.9998 % ||T1||/||T2|| : 0.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 7 | | -0.027112 | | 2 1 | 1 2 | 3 | | 0.086725 | | 2 1 | 2 2 | 4 | | -0.032563 | | 4 3 | 1 1 | 10 | | 0.027112 | | 6 5 | 1 1 | 11 | | 0.087064 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.597438 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (+) 436 | -0.439725 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | 0.604804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.026943 Printed all double excitations greater than 0.198177 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397756 10.823484 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397756 10.823501 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.864541746103171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7622 % Double Excitation Contribution (+/-): 0.2252 % / 4.0126 % ||T1||/||T2|| : 4.7536 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 | | 0.970090 | +-----------------------------------------------------------------------------+ | 5 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.051295 | | 5 5 2 1 | 4 6 1 1 | 10 6 | (-) 436 | -0.135544 | | 6 5 3 3 | 2 2 1 1 | 7 9 | (-) 775 | -0.091418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041172 ******************************************************************************* -------------------------- 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= 0.746718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4574767874 12.4485766283 2 0.6035591796 16.4236807302 3 0.6088830375 16.5685502719 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.804821300944255 @@ 3 2 -108.658738908689998 @@ 3 3 -108.653415050832109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.4631 % Double Excitation Contribution : 42.5369 % ||T1||/||T2|| : 1.1623 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 | | 0.750710 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.216135 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.493330 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.302500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.151609 Printed all double excitations greater than 0.130441 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.4237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0527 % Double Excitation Contribution : 99.9473 % ||T1||/||T2|| : 0.0230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.016231 | | 4 2 | 1 1 | 5 | | 0.016244 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.492056 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.492127 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.491885 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.492123 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.004593 Printed all double excitations greater than 0.199947 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.5686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 31.6444 % Double Excitation Contribution : 68.3556 % ||T1||/||T2|| : 0.6804 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 | | 0.557098 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.329268 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.648626 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.317929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9698 Printed all single excitations greater than 0.112507 Printed all double excitations greater than 0.165355 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= 0.608883 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459215 12.495874 2 0.607931 16.542648 3 0.612816 16.675578 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= 0.612816 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459165 12.494526 2 0.607812 16.539404 3 0.612720 16.672954 Converged root to diff. 0.000096 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.649578297855669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7104 % Double Excitation Contribution : 41.2896 % ||T1||/||T2|| : 1.1924 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 | | 0.758909 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213331 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.485819 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.296211 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.153245 Printed all double excitations greater than 0.128514 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5394 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0536 % Double Excitation Contribution : 99.9464 % ||T1||/||T2|| : 0.0232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.016365 | | 4 2 | 1 1 | 5 | | 0.016366 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491968 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.491973 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.491958 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.491972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004629 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.6730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 30.5416 % Double Excitation Contribution : 69.4584 % ||T1||/||T2|| : 0.6631 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 | | 0.547234 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | -0.344826 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.651530 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | 0.313022 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.110529 Printed all double excitations greater than 0.166683 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= 0.607812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459223 12.496100 2 0.607964 16.543530 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= 0.607964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.459221 12.496050 2 0.607959 16.543405 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.654339106217449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.4961 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 58.7420 % Double Excitation Contribution : 41.2580 % ||T1||/||T2|| : 1.1932 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 | | 0.759116 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.213245 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.485640 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.296065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.153287 Printed all double excitations greater than 0.128465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.5434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0536 % Double Excitation Contribution : 99.9464 % ||T1||/||T2|| : 0.0232 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | -0.016365 | | 4 2 | 1 1 | 5 | | 0.016366 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | -0.491968 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.491973 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | -0.491958 | | 6 5 3 2 | 2 3 1 1 | 7 9 | 775 | -0.491972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.004629 Printed all double excitations greater than 0.199946 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.459221 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460878 12.541118 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.460878 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.460860 12.540644 Converged root to diff. 0.000017 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.801437898868642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.5406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 59.9434 % Double Excitation Contribution : 40.0566 % ||T1||/||T2|| : 1.2233 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 | | 0.766926 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | 433 | 0.210597 | | 5 5 3 1 | 3 6 1 1 | 10 6 | 436 | 0.478293 | | 6 6 3 1 | 2 1 1 2 | 7 4 | 730 | 0.289807 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.154846 Printed all double excitations greater than 0.126581 ******************************************************************************* -------------------------- 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= 0.669804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3968419895 10.7986198468 2 0.5168265589 14.0635660644 3 0.5712932474 15.5456800505 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.865456098820303 @@ 3 2 -108.745471529405449 @@ 3 3 -108.691004840952942 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7986 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4891 % Double Excitation Contribution (+/-): 0.2250 % / 4.2860 % ||T1||/||T2|| : 4.6009 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 | | 0.968683 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.141036 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051839 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.096504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195437 Printed all double excitations greater than 0.042478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.0636 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8159 % Double Excitation Contribution (+/-): 20.6821 % / 77.5020 % ||T1||/||T2|| : 0.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.027018 | | 3 1 | 1 2 | 3 | | 0.085679 | | 3 1 | 2 2 | 4 | | -0.032478 | | 4 2 | 1 1 | 5 | | 0.027018 | | 7 5 | 1 1 | 11 | | 0.088262 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.597883 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.445203 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.598889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.026951 Printed all double excitations greater than 0.198176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.5457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.8367 % Double Excitation Contribution (+/-): 34.6015 % / 51.5618 % ||T1||/||T2|| : 0.4007 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 | | 0.367947 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.490426 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.577513 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.499731 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.074395 Printed all double excitations greater than 0.185648 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= 0.571293 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397188 10.808047 2 0.520037 14.150922 3 0.574980 15.646013 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= 0.574980 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397190 10.808089 2 0.519920 14.147745 3 0.574848 15.642403 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= 0.574848 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397190 10.808087 2 0.519924 14.147857 3 0.574853 15.642533 Converged root to diff. -0.000005 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.687445551337120 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5960 % Double Excitation Contribution (+/-): 0.2249 % / 4.1791 % ||T1||/||T2|| : 4.6590 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 | | 0.969235 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.138910 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051658 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.094548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.195546 Printed all double excitations greater than 0.041971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8152 % Double Excitation Contribution (+/-): 20.3509 % / 77.8339 % ||T1||/||T2|| : 0.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.027080 | | 3 1 | 1 2 | 3 | | 0.086346 | | 3 1 | 2 2 | 4 | | -0.032518 | | 4 2 | 1 1 | 5 | | 0.027079 | | 7 5 | 1 1 | 11 | | 0.087512 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.597481 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.441560 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.602884 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.026946 Printed all double excitations greater than 0.198176 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.6425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 13.2640 % Double Excitation Contribution (+/-): 34.9362 % / 51.7998 % ||T1||/||T2|| : 0.3911 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 | | 0.360236 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | 0.495041 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | -0.580197 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.497683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.072840 Printed all double excitations greater than 0.186264 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= 0.519924 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397363 10.812801 2 0.521619 14.193978 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= 0.521619 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397366 10.812881 2 0.521569 14.192602 Converged root to diff. 0.000051 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.740729528664929 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6502 % Double Excitation Contribution (+/-): 0.2251 % / 4.1248 % ||T1||/||T2|| : 4.6893 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 | | 0.969514 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.137827 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051579 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.093506 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195602 Printed all double excitations greater than 0.041713 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.1926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.8148 % Double Excitation Contribution (+/-): 20.1854 % / 77.9998 % ||T1||/||T2|| : 0.1360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 8 | | 0.027112 | | 3 1 | 1 2 | 3 | | 0.086725 | | 3 1 | 2 2 | 4 | | -0.032563 | | 4 2 | 1 1 | 5 | | 0.027112 | | 7 5 | 1 1 | 11 | | 0.087064 | +-----------------------------------------------------------------------------+ | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.597438 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (+) 730 | 0.439725 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | 0.604804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.026943 Printed all double excitations greater than 0.198177 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397756 10.823484 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.397756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.397756 10.823501 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.864541746100883 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.8235 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7622 % Double Excitation Contribution (+/-): 0.2252 % / 4.0126 % ||T1||/||T2|| : 4.7536 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 | | 0.970090 | +-----------------------------------------------------------------------------+ | 8 5 2 1 | 1 6 1 1 | 7 6 | (-) 433 | -0.135544 | | 5 5 3 1 | 3 6 1 1 | 10 6 | (-) 436 | -0.051295 | | 6 6 3 1 | 2 1 1 2 | 7 4 | (-) 730 | -0.091418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.195716 Printed all double excitations greater than 0.041172 ******************************************************************************* -------------------------- 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= 0.727898 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5861200289 15.9491373001 2 0.6111183674 16.6293766940 3 0.6562424904 17.8572665414 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.676178059393536 @@ 4 2 -108.651179720881160 @@ 4 3 -108.606055597905495 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492507 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492513 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492514 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.6294 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1434 % Double Excitation Contribution : 99.8566 % ||T1||/||T2|| : 0.0379 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 | | -0.008718 | | 3 2 | 1 1 | 3 | | -0.008718 | | 4 1 | 1 2 | 2 | | -0.032993 | | 8 5 | 1 1 | 7 | | 0.012174 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.229441 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.924924 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.007573 Printed all double excitations greater than 0.199857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.8573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0251 % Double Excitation Contribution : 99.9749 % ||T1||/||T2|| : 0.0158 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.008080 | | 2 3 | 2 1 | 6 | | -0.003282 | | 3 2 | 1 1 | 3 | | 0.008080 | | 3 2 | 2 1 | 4 | | -0.003282 | | 4 1 | 1 2 | 2 | | 0.005067 | | 8 5 | 1 1 | 7 | | -0.008311 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.495603 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.465250 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.465250 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.495602 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.003169 Printed all double excitations greater than 0.199975 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.656242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587623 15.990042 2 0.613912 16.705393 3 0.658109 17.908052 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.658109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.587585 15.988996 2 0.613841 16.703470 3 0.658061 17.906761 Converged root to diff. 0.000047 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.604236707109536 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 15.9890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492498 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492503 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492503 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492497 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1457 % Double Excitation Contribution : 99.8543 % ||T1||/||T2|| : 0.0382 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.008906 | | 3 2 | 1 1 | 3 | | -0.008906 | | 4 1 | 1 2 | 2 | | -0.033152 | | 8 5 | 1 1 | 7 | | 0.012382 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.233129 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.925027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.007633 Printed all double excitations greater than 0.199854 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0260 % Double Excitation Contribution : 99.9740 % ||T1||/||T2|| : 0.0161 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 | | 0.008444 | | 2 3 | 2 1 | 6 | | -0.003418 | | 3 2 | 1 1 | 3 | | 0.008444 | | 3 2 | 2 1 | 4 | | -0.003418 | | 4 1 | 1 2 | 2 | | 0.004884 | | 8 5 | 1 1 | 7 | | -0.008109 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.494898 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.467452 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | 0.467451 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | -0.494898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9629 Printed all single excitations greater than 0.003223 Printed all double excitations greater than 0.199974 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.613841 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588483 16.013438 2 0.615485 16.748200 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.615485 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588450 16.012539 2 0.615425 16.746559 Converged root to diff. 0.000060 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.646873340913217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492490 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492495 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492495 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492490 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1470 % Double Excitation Contribution : 99.8530 % ||T1||/||T2|| : 0.0384 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 | | -0.009012 | | 3 2 | 1 1 | 3 | | -0.009012 | | 4 1 | 1 2 | 2 | | -0.033250 | | 8 5 | 1 1 | 7 | | 0.012502 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | 141 | -0.235210 | | 7 6 1 1 | 1 1 2 2 | 4 4 | 358 | 0.925116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9553 Printed all single excitations greater than 0.007669 Printed all double excitations greater than 0.199853 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588450 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588988 16.027177 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.588988 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.588977 16.026887 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.673320805063554 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.0269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | 593 | -0.492486 | | 6 5 3 1 | 3 1 1 2 | 8 7 | 596 | 0.492490 | | 8 6 1 2 | 1 3 2 1 | 2 15 | 662 | -0.492490 | | 7 6 2 2 | 3 3 1 1 | 5 15 | 665 | 0.492486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 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= 0.682189 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.5131147030 13.9625613279 2 0.5631926972 15.3252528670 3 0.5892835343 16.0352206591 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.749183385285605 @@ 4 2 -108.699105391141927 @@ 4 3 -108.673014554062220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 13.9626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1650 % Double Excitation Contribution (+/-): 0.0505 % / 99.7845 % ||T1||/||T2|| : 0.0407 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 | | 0.027480 | | 3 2 | 1 1 | 3 | | 0.027480 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484539 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.495992 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.495992 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484539 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.008124 Printed all double excitations greater than 0.199835 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3973 % Double Excitation Contribution (+/-): 0.1741 % / 99.4286 % ||T1||/||T2|| : 0.0632 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 | | -0.042388 | | 2 3 | 2 1 | 6 | | 0.013777 | | 3 2 | 1 1 | 3 | | 0.042388 | | 3 2 | 2 1 | 4 | | -0.013777 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.339624 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.466079 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.453007 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.453007 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.466079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.012607 Printed all double excitations greater than 0.199602 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.0352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1922 % Double Excitation Contribution (+/-): 0.4480 % / 99.3598 % ||T1||/||T2|| : 0.0439 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 | | -0.028270 | | 2 3 | 2 1 | 6 | | 0.012726 | | 3 2 | 1 1 | 3 | | 0.028270 | | 3 2 | 2 1 | 4 | | -0.012726 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.284424 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.840895 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.238084 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.238084 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9504 Printed all single excitations greater than 0.008769 Printed all double excitations greater than 0.199808 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= 0.589284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515156 14.018119 2 0.566069 15.403531 3 0.592267 16.116418 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= 0.592267 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515093 14.016380 2 0.565981 15.401133 3 0.592174 16.113876 Converged root to diff. 0.000093 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.670124023762909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1659 % Double Excitation Contribution (+/-): 0.0505 % / 99.7836 % ||T1||/||T2|| : 0.0408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.027557 | | 3 2 | 1 1 | 3 | | 0.027557 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484488 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496002 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496002 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.008145 Printed all double excitations greater than 0.199834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4145 % Double Excitation Contribution (+/-): 0.1696 % / 99.4160 % ||T1||/||T2|| : 0.0645 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 | | -0.043264 | | 2 3 | 2 1 | 6 | | 0.014162 | | 3 2 | 1 1 | 3 | | 0.043264 | | 3 2 | 2 1 | 4 | | -0.014162 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.316714 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.468455 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.458614 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.458614 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.468455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.012876 Printed all double excitations greater than 0.199585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.1139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1821 % Double Excitation Contribution (+/-): 0.4576 % / 99.3604 % ||T1||/||T2|| : 0.0427 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 | | -0.027503 | | 2 3 | 2 1 | 6 | | 0.012409 | | 3 2 | 1 1 | 3 | | 0.027503 | | 3 2 | 2 1 | 4 | | -0.012409 | +-----------------------------------------------------------------------------+ | 7 6 5 5 | 1 1 1 1 | 11 11 | (-) 141 | -0.286356 | | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | 0.851173 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.226584 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.226584 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.008534 Printed all double excitations greater than 0.199818 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= 0.565981 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515651 14.031583 2 0.566753 15.422122 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= 0.566753 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.515635 14.031140 2 0.566731 15.421530 Converged root to diff. 0.000022 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.695567286053077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0311 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1661 % Double Excitation Contribution (+/-): 0.0505 % / 99.7833 % ||T1||/||T2|| : 0.0408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.027581 | | 3 2 | 1 1 | 3 | | 0.027581 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484469 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496011 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496011 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.008152 Printed all double excitations greater than 0.199834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4215 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4192 % Double Excitation Contribution (+/-): 0.1684 % / 99.4124 % ||T1||/||T2|| : 0.0649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | -0.043496 | | 2 3 | 2 1 | 6 | | 0.014280 | | 3 2 | 1 1 | 3 | | 0.043496 | | 3 2 | 2 1 | 4 | | -0.014280 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 2 2 | 4 4 | (-) 358 | -0.310541 | | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.469026 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.460082 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | 0.460082 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | -0.469026 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.012949 Printed all double excitations greater than 0.199580 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.515635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516697 14.060044 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.516697 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.516675 14.059451 Converged root to diff. 0.000022 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.745622748907508 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 14.0595 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1666 % Double Excitation Contribution (+/-): 0.0505 % / 99.7829 % ||T1||/||T2|| : 0.0409 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 5 | | 0.027622 | | 3 2 | 1 1 | 3 | | 0.027622 | +-----------------------------------------------------------------------------+ | 7 5 2 1 | 3 1 1 2 | 5 7 | (-) 593 | 0.484440 | | 6 5 3 1 | 3 1 1 2 | 8 7 | (-) 596 | -0.496020 | | 8 6 1 2 | 1 3 2 1 | 2 15 | (-) 662 | -0.496020 | | 7 6 2 2 | 3 3 1 1 | 5 15 | (-) 665 | 0.484440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.008164 Printed all double excitations greater than 0.199833 ******************************************************************************* -------------------------- 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= 0.769978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3102960402 8.4435847688 2 0.4874918974 13.2653293203 3 0.7571238232 20.6023872473 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.952002048110998 @@ 5 2 -108.774806190880923 @@ 5 3 -108.505174265124722 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4436 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2974 % Double Excitation Contribution : 3.7026 % ||T1||/||T2|| : 5.0998 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 | | -0.690656 | | 7 3 | 1 1 | 16 | | 0.690656 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040256 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040256 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.070445 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055908 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.070445 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055908 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196263 Printed all double excitations greater than 0.038484 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2653 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8962 % Double Excitation Contribution : 3.1038 % ||T1||/||T2|| : 5.5874 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 | | -0.244810 | | 5 1 | 2 2 | 8 | | 0.207310 | | 6 2 | 1 1 | 13 | | 0.650783 | | 7 3 | 1 1 | 16 | | 0.650783 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044390 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058413 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.044390 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.058413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.196872 Printed all double excitations greater than 0.035235 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7985 % Double Excitation Contribution : 9.2015 % ||T1||/||T2|| : 3.1413 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 | | 0.918009 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.073374 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072565 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105193 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105193 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.110674 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.066033 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.110674 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.066033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9533 Printed all single excitations greater than 0.190577 Printed all double excitations greater than 0.060668 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= 0.757124 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.310454 8.447893 2 0.487962 13.278133 3 0.757196 20.604346 Converged root to diff. -0.000072 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.505102279634684 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2990 % Double Excitation Contribution : 3.7010 % ||T1||/||T2|| : 5.1009 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 | | -0.690659 | | 7 3 | 1 1 | 16 | | 0.690659 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040249 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040249 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.070375 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055878 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.070375 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055878 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.196264 Printed all double excitations greater than 0.038476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8957 % Double Excitation Contribution : 3.1043 % ||T1||/||T2|| : 5.5869 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 | | -0.245394 | | 5 1 | 2 2 | 8 | | 0.207508 | | 6 2 | 1 1 | 13 | | 0.650635 | | 7 3 | 1 1 | 16 | | 0.650635 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.044325 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058403 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.044325 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.058403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.196871 Printed all double excitations greater than 0.035238 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6043 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8211 % Double Excitation Contribution : 9.1789 % ||T1||/||T2|| : 3.1456 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 | | 0.918035 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 6 1 2 2 | 12 6 | 127 | -0.073365 | | 7 1 3 1 | 2 2 1 2 | 17 7 | 155 | -0.072566 | | 5 2 1 2 | 2 2 1 1 | 2 12 | 255 | 0.105091 | | 7 3 3 3 | 1 2 1 1 | 16 14 | 315 | 0.105091 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.110333 | | 2 1 5 2 | 1 2 1 1 | 14 6 | 549 | 0.065967 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.110333 | | 5 1 3 3 | 5 2 1 1 | 12 7 | 757 | 0.065967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9532 Printed all single excitations greater than 0.190600 Printed all double excitations greater than 0.060593 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= 0.487962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313347 8.526593 2 0.496118 13.500049 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= 0.496118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313269 8.524492 2 0.495909 13.494358 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= 0.495909 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313271 8.524545 2 0.495914 13.494495 Converged root to diff. -0.000005 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.766384521011247 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5245 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3390 % Double Excitation Contribution : 3.6610 % ||T1||/||T2|| : 5.1298 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 | | -0.690736 | | 7 3 | 1 1 | 16 | | 0.690736 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040195 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040195 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.068717 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055398 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.068717 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.196305 Printed all double excitations greater than 0.038267 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.4945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8860 % Double Excitation Contribution : 3.1140 % ||T1||/||T2|| : 5.5779 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 | | -0.255569 | | 5 1 | 2 2 | 8 | | 0.211118 | | 6 2 | 1 1 | 13 | | 0.647981 | | 7 3 | 1 1 | 16 | | 0.647981 | +-----------------------------------------------------------------------------+ | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | 0.043196 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | 0.058150 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.043196 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.058150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9799 Printed all single excitations greater than 0.196861 Printed all double excitations greater than 0.035293 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.313271 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314865 8.567909 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314852 8.567570 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.947445659288377 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3613 % Double Excitation Contribution : 3.6387 % ||T1||/||T2|| : 5.1461 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 | | -0.690779 | | 7 3 | 1 1 | 16 | | 0.690779 | +-----------------------------------------------------------------------------+ | 7 2 3 2 | 3 2 1 1 | 18 12 | 271 | 0.040152 | | 5 5 1 5 | 5 1 2 1 | 11 15 | 333 | -0.040152 | | 6 2 1 1 | 2 2 2 2 | 5 4 | 510 | -0.067823 | | 5 2 2 1 | 5 1 1 1 | 11 1 | 471 | -0.055101 | | 7 3 1 1 | 2 2 2 2 | 5 4 | 705 | 0.067823 | | 5 3 3 1 | 4 1 1 1 | 11 1 | 666 | 0.055101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196328 Printed all double excitations greater than 0.038151 ******************************************************************************* -------------------------- 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= 0.669910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2029308582 5.5220295503 2 0.2528138010 6.8794134714 3 0.6605288948 17.9739055371 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.059367230121865 @@ 5 2 -109.009484287356628 @@ 5 3 -108.601769193554517 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5220 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4749 % Double Excitation Contribution (+/-): 0.1344 % / 0.3907 % ||T1||/||T2|| : 13.7636 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 | | 0.697851 | | 7 3 | 1 1 | 16 | | 0.697851 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015649 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4462 % Double Excitation Contribution (+/-): 0.0874 % / 0.4664 % ||T1||/||T2|| : 13.4003 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 | | -0.699714 | | 7 3 | 1 1 | 16 | | 0.699714 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014912 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014912 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016104 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9739 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6137 % Double Excitation Contribution (+/-): 0.2863 % / 5.1000 % ||T1||/||T2|| : 4.1911 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 | | 0.944958 | | 5 1 | 2 2 | 8 | | -0.198449 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050853 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050853 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.133162 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.133162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.194539 Printed all double excitations greater than 0.046417 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= 0.660529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.202968 5.523028 2 0.252884 6.881332 3 0.660559 17.974721 Converged root to diff. -0.000030 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.601739216673735 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5230 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4749 % Double Excitation Contribution (+/-): 0.1344 % / 0.3907 % ||T1||/||T2|| : 13.7637 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 | | 0.697851 | | 7 3 | 1 1 | 16 | | 0.697851 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015649 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015649 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.199474 Printed all double excitations greater than 0.014493 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8813 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4462 % Double Excitation Contribution (+/-): 0.0874 % / 0.4664 % ||T1||/||T2|| : 13.4003 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 | | -0.699714 | | 7 3 | 1 1 | 16 | | 0.699714 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 2 2 1 1 | 20 12 | (-) 273 | -0.014912 | | 5 5 1 5 | 3 1 2 1 | 9 15 | (-) 331 | 0.014912 | | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.016104 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.016104 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014884 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6173 % Double Excitation Contribution (+/-): 0.2860 % / 5.0967 % ||T1||/||T2|| : 4.1926 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 | | 0.944982 | | 5 1 | 2 2 | 8 | | -0.198434 | +-----------------------------------------------------------------------------+ | 5 2 1 2 | 2 2 1 1 | 2 12 | (-) 255 | 0.050833 | | 7 3 3 3 | 1 2 1 1 | 16 14 | (-) 315 | 0.050833 | | 6 2 1 1 | 2 2 2 2 | 5 4 | (-) 510 | -0.133118 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 705 | -0.133118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.194543 Printed all double excitations greater than 0.046401 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= 0.252884 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204443 5.563177 2 0.255516 6.952936 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= 0.255516 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204436 5.562979 2 0.255502 6.952569 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -109.006795885160031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4787 % Double Excitation Contribution (+/-): 0.1339 % / 0.3874 % ||T1||/||T2|| : 13.8141 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 | | 0.697760 | | 7 3 | 1 1 | 16 | | 0.697760 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015468 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015468 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4478 % Double Excitation Contribution (+/-): 0.0864 % / 0.4658 % ||T1||/||T2|| : 13.4193 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 | | -0.699633 | | 7 3 | 1 1 | 16 | | 0.699633 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | 0.015955 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014863 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204436 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204591 5.567193 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.204591 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.204590 5.567182 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.057707912884453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5672 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4791 % Double Excitation Contribution (+/-): 0.1338 % / 0.3871 % ||T1||/||T2|| : 13.8199 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 | | 0.697753 | | 7 3 | 1 1 | 16 | | 0.697753 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 1 2 1 1 | 14 6 | (-) 549 | -0.015450 | | 5 1 3 3 | 5 2 1 1 | 12 7 | (-) 757 | -0.015450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014434 ******************************************************************************* -------------------------- 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= 0.818349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2931179791 7.9761459488 2 0.7226499605 19.6643057242 3 0.7604106566 20.6918265334 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.969180109191257 @@ 6 2 -108.539648127825160 @@ 6 3 -108.501887431741309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6954 % Double Excitation Contribution : 7.3046 % ||T1||/||T2|| : 3.5623 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 | | 0.956181 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054358 | | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055508 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.173294 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.107237 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192557 Printed all double excitations greater than 0.054054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3169 % Double Excitation Contribution : 36.6831 % ||T1||/||T2|| : 1.3138 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 | | 0.682285 | | 6 1 | 1 1 | 1 | | 0.359531 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.473603 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.290413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.159144 Printed all double excitations greater than 0.121133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1120 % Double Excitation Contribution : 44.8880 % ||T1||/||T2|| : 1.1080 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 | | -0.647778 | | 6 1 | 1 1 | 1 | | 0.321960 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.403042 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.174307 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.195298 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.424034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.148475 Printed all double excitations greater than 0.133997 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.760411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293367 7.982928 2 0.723812 19.695918 3 0.761741 20.728030 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293362 7.982790 2 0.723785 19.695193 3 0.761711 20.727210 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.500587102713780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7344 % Double Excitation Contribution : 7.2656 % ||T1||/||T2|| : 3.5726 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 | | 0.956386 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054156 | | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055422 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.172749 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106871 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192597 Printed all double excitations greater than 0.053910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5780 % Double Excitation Contribution : 35.4220 % ||T1||/||T2|| : 1.3502 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 | | 0.693479 | | 6 1 | 1 1 | 1 | | 0.355401 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.465131 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.283009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.160721 Printed all double excitations greater than 0.119033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1577 % Double Excitation Contribution : 45.8423 % ||T1||/||T2|| : 1.0869 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 | | -0.636124 | | 6 1 | 1 1 | 1 | | 0.330376 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.411037 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.175723 | | 8 4 1 2 | 1 1 1 1 | 1 5 | 741 | -0.192751 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.428065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.147184 Printed all double excitations greater than 0.135414 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= 0.723785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293520 7.987095 2 0.724495 19.714523 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= 0.724495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293518 7.987022 2 0.724482 19.714158 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.537816085409489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7585 % Double Excitation Contribution : 7.2415 % ||T1||/||T2|| : 3.5790 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 | | 0.956511 | +-----------------------------------------------------------------------------+ | 1 2 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054036 | | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055376 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.172417 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.106630 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.067231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.053820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3613 % Double Excitation Contribution : 34.6387 % ||T1||/||T2|| : 1.3737 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 | | 0.700435 | | 6 1 | 1 1 | 1 | | 0.352643 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.459757 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.278358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.161693 Printed all double excitations greater than 0.117709 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295108 8.030305 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295104 8.030179 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.967194420930269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9857 % Double Excitation Contribution : 7.0143 % ||T1||/||T2|| : 3.6410 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 | | 0.957700 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054910 | | 5 1 1 2 | 6 4 1 1 | 6 8 | 167 | 0.169249 | | 1 1 5 2 | 4 5 1 1 | 22 9 | 206 | 0.104370 | | 7 1 2 3 | 2 4 1 1 | 4 9 | 780 | 0.065983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192858 Printed all double excitations greater than 0.052969 ******************************************************************************* -------------------------- 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= 0.777990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2442573263 6.6465799512 2 0.6841383957 18.6163527381 3 0.6967727583 18.9601512340 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -109.018040762046923 @@ 6 2 -108.578159692617206 @@ 6 3 -108.565525329981980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5304 % Double Excitation Contribution (+/-): 0.2699 % / 1.1998 % ||T1||/||T2|| : 8.1880 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 | | 0.985104 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035623 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062968 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032607 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0567 % Double Excitation Contribution (+/-): 2.1549 % / 10.7884 % ||T1||/||T2|| : 2.5935 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 | | 0.895228 | | 5 2 | 2 1 | 8 | | -0.218429 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.255284 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.139068 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.166784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.186608 Printed all double excitations greater than 0.071954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.3841 % Double Excitation Contribution (+/-): 6.1249 % / 29.4910 % ||T1||/||T2|| : 1.3445 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 | | 0.693651 | | 5 2 | 2 1 | 8 | | -0.176524 | | 6 1 | 1 1 | 1 | | -0.336931 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.269552 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.158715 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.240357 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.424754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.160479 Printed all double excitations greater than 0.119358 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= 0.696773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244631 6.656753 2 0.685527 18.654150 3 0.698965 19.019814 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= 0.698965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244625 6.656582 2 0.685498 18.653344 3 0.698912 19.018355 Converged root to diff. 0.000054 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.563386396064217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5379 % Double Excitation Contribution (+/-): 0.2684 % / 1.1937 % ||T1||/||T2|| : 8.2094 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 | | 0.985132 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024190 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035584 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062736 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032491 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6125 % Double Excitation Contribution (+/-): 1.6616 % / 8.7259 % ||T1||/||T2|| : 2.9372 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 | | 0.906898 | | 5 2 | 2 1 | 8 | | -0.221672 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.230671 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.120953 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.139706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.189328 Printed all double excitations greater than 0.064459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9591 % Double Excitation Contribution (+/-): 7.2721 % / 34.7688 % ||T1||/||T2|| : 1.1742 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 | | 0.643056 | | 5 2 | 2 1 | 8 | | -0.164922 | | 6 1 | 1 1 | 1 | | -0.347254 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.304888 | | 8 4 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.158735 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | 0.262216 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | 0.459193 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.152262 Printed all double excitations greater than 0.129678 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= 0.685498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244670 6.657817 2 0.685703 18.658941 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= 0.685703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244670 6.657801 2 0.685702 18.658892 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.576596418976351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5383 % Double Excitation Contribution (+/-): 0.2683 % / 1.1934 % ||T1||/||T2|| : 8.2106 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 | | 0.985134 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024188 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035585 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.062727 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.032481 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.028100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9716 % Double Excitation Contribution (+/-): 1.5904 % / 8.4380 % ||T1||/||T2|| : 2.9953 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 | | 0.908488 | | 5 2 | 2 1 | 8 | | -0.222124 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | -0.226964 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.118105 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.135537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.189707 Printed all double excitations greater than 0.063335 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246336 6.703135 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246332 6.703046 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -109.015965676578276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5737 % Double Excitation Contribution (+/-): 0.2618 % / 1.1645 % ||T1||/||T2|| : 8.3134 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 | | 0.985266 | +-----------------------------------------------------------------------------+ | 5 1 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024058 | | 5 1 1 2 | 6 4 1 1 | 6 8 | (-) 167 | 0.035354 | | 1 1 5 2 | 4 5 1 1 | 22 9 | (-) 206 | 0.061568 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (+) 780 | -0.031884 | | 7 1 2 3 | 2 4 1 1 | 4 9 | (-) 780 | -0.027267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023885 ******************************************************************************* -------------------------- 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= 0.818349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2931179791 7.9761459488 2 0.7226499605 19.6643057242 3 0.7604106566 20.6918265334 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.969180109191257 @@ 7 2 -108.539648127825160 @@ 7 3 -108.501887431741309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9761 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6954 % Double Excitation Contribution : 7.3046 % ||T1||/||T2|| : 3.5623 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 | | 0.956181 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054358 | | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055508 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.107237 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.173294 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192557 Printed all double excitations greater than 0.054054 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6643 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.3169 % Double Excitation Contribution : 36.6831 % ||T1||/||T2|| : 1.3138 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 | | 0.682285 | | 7 1 | 1 1 | 1 | | 0.359531 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.473603 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.290413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.159144 Printed all double excitations greater than 0.121133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6918 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 55.1120 % Double Excitation Contribution : 44.8880 % ||T1||/||T2|| : 1.1080 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 | | -0.647778 | | 7 1 | 1 1 | 1 | | 0.321960 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.174307 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.403042 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.424034 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.195298 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9665 Printed all single excitations greater than 0.148475 Printed all double excitations greater than 0.133997 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.760411 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293367 7.982928 2 0.723812 19.695918 3 0.761741 20.728030 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.761741 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293362 7.982790 2 0.723785 19.695193 3 0.761711 20.727210 Converged root to diff. 0.000030 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.500587102713780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7344 % Double Excitation Contribution : 7.2656 % ||T1||/||T2|| : 3.5726 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 | | 0.956386 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054156 | | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055422 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106871 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.172749 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192597 Printed all double excitations greater than 0.053910 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.6952 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.5780 % Double Excitation Contribution : 35.4220 % ||T1||/||T2|| : 1.3502 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 | | 0.693479 | | 7 1 | 1 1 | 1 | | 0.355401 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.465131 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.283009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9506 Printed all single excitations greater than 0.160721 Printed all double excitations greater than 0.119033 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.7272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 54.1577 % Double Excitation Contribution : 45.8423 % ||T1||/||T2|| : 1.0869 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 | | -0.636124 | | 7 1 | 1 1 | 1 | | 0.330376 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.175723 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.411037 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.428065 | | 7 1 2 2 | 2 5 1 1 | 4 9 | 780 | -0.192751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9664 Printed all single excitations greater than 0.147184 Printed all double excitations greater than 0.135414 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= 0.723785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293520 7.987095 2 0.724495 19.714523 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= 0.724495 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.293518 7.987022 2 0.724482 19.714158 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.537816085409489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7585 % Double Excitation Contribution : 7.2415 % ||T1||/||T2|| : 3.5790 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 | | 0.956511 | +-----------------------------------------------------------------------------+ | 1 3 5 1 | 2 2 1 2 | 20 4 | 89 | 0.054036 | | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.055376 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.106630 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.172417 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.067231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.192622 Printed all double excitations greater than 0.053820 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.7142 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3613 % Double Excitation Contribution : 34.6387 % ||T1||/||T2|| : 1.3737 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 | | 0.700435 | | 7 1 | 1 1 | 1 | | 0.352643 | +-----------------------------------------------------------------------------+ | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.459757 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.278358 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.161693 Printed all double excitations greater than 0.117709 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.293518 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295108 8.030305 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295104 8.030179 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.967194420930269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0302 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9857 % Double Excitation Contribution : 7.0143 % ||T1||/||T2|| : 3.6410 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 | | 0.957700 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | 102 | -0.054910 | | 5 1 1 3 | 6 3 1 1 | 6 8 | 167 | 0.104370 | | 1 1 5 3 | 4 4 1 1 | 22 9 | 206 | 0.169249 | | 8 1 1 2 | 1 1 1 1 | 1 5 | 741 | 0.065983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9819 Printed all single excitations greater than 0.192858 Printed all double excitations greater than 0.052969 ******************************************************************************* -------------------------- 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= 0.777990 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2442573263 6.6465799512 2 0.6841383957 18.6163527381 3 0.6967727583 18.9601512340 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -109.018040762046923 @@ 7 2 -108.578159692617206 @@ 7 3 -108.565525329981980 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5304 % Double Excitation Contribution (+/-): 0.2699 % / 1.1998 % ||T1||/||T2|| : 8.1880 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 | | 0.985104 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032607 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062968 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035623 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028299 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198525 Printed all double excitations greater than 0.024246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6164 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0567 % Double Excitation Contribution (+/-): 2.1549 % / 10.7884 % ||T1||/||T2|| : 2.5935 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 | | 0.895228 | | 5 3 | 2 1 | 9 | | -0.218429 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.139068 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.255284 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.166784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9805 Printed all single excitations greater than 0.186608 Printed all double excitations greater than 0.071954 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.3841 % Double Excitation Contribution (+/-): 6.1249 % / 29.4910 % ||T1||/||T2|| : 1.3445 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 | | 0.693651 | | 5 3 | 2 1 | 9 | | -0.176524 | | 7 1 | 1 1 | 1 | | -0.336931 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.240357 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.269552 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.424754 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.158715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.160479 Printed all double excitations greater than 0.119358 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= 0.696773 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244631 6.656753 2 0.685527 18.654150 3 0.698965 19.019814 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= 0.698965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244625 6.656582 2 0.685498 18.653344 3 0.698912 19.018355 Converged root to diff. 0.000054 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.563386396064217 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6566 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5379 % Double Excitation Contribution (+/-): 0.2684 % / 1.1937 % ||T1||/||T2|| : 8.2094 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 | | 0.985132 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024190 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032491 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062736 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035584 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028116 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024183 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6125 % Double Excitation Contribution (+/-): 1.6616 % / 8.7259 % ||T1||/||T2|| : 2.9372 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 | | 0.906898 | | 5 3 | 2 1 | 9 | | -0.221672 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.120953 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.230671 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.139706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.189328 Printed all double excitations greater than 0.064459 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 57.9591 % Double Excitation Contribution (+/-): 7.2721 % / 34.7688 % ||T1||/||T2|| : 1.1742 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 | | 0.643056 | | 5 3 | 2 1 | 9 | | -0.164922 | | 7 1 | 1 1 | 1 | | -0.347254 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | -0.262216 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.304888 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | 0.459193 | | 7 1 2 2 | 2 5 1 1 | 4 9 | (-) 780 | -0.158735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.152262 Printed all double excitations greater than 0.129678 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= 0.685498 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244670 6.657817 2 0.685703 18.658941 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= 0.685703 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244670 6.657801 2 0.685702 18.658892 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.576596418976351 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6578 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5383 % Double Excitation Contribution (+/-): 0.2683 % / 1.1934 % ||T1||/||T2|| : 8.2106 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 | | 0.985134 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024188 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.032481 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.062727 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035585 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.028100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198533 Printed all double excitations greater than 0.024180 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9716 % Double Excitation Contribution (+/-): 1.5904 % / 8.4380 % ||T1||/||T2|| : 2.9953 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 | | 0.908488 | | 5 3 | 2 1 | 9 | | -0.222124 | +-----------------------------------------------------------------------------+ | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.118105 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | -0.226964 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.135537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.189707 Printed all double excitations greater than 0.063335 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244670 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246336 6.703135 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246332 6.703046 Converged root to diff. 0.000003 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -109.015965676578276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7030 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5737 % Double Excitation Contribution (+/-): 0.2618 % / 1.1645 % ||T1||/||T2|| : 8.3134 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 | | 0.985266 | +-----------------------------------------------------------------------------+ | 5 4 1 2 | 4 1 2 1 | 10 5 | (-) 102 | -0.024058 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (+) 167 | 0.031884 | | 5 1 1 3 | 6 3 1 1 | 6 8 | (-) 167 | 0.061568 | | 1 1 5 3 | 4 4 1 1 | 22 9 | (-) 206 | 0.035354 | | 8 1 1 2 | 1 1 1 1 | 1 5 | (-) 741 | -0.027267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9890 Printed all single excitations greater than 0.198569 Printed all double excitations greater than 0.023885 ******************************************************************************* -------------------------- 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= 0.982862 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2913129842 7.9270295379 2 0.3072753965 8.3613888719 3 0.8692576205 23.6537030900 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.970985104133206 @@ 8 2 -108.955022691834586 @@ 8 3 -108.393040467770959 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9270 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9498 % Double Excitation Contribution : 2.0502 % ||T1||/||T2|| : 6.9121 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 | | -0.695929 | | 7 2 | 1 1 | 3 | | 0.695929 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008886 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008886 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007174 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007174 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013602 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010172 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013602 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010172 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012580 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007287 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.021463 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013744 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.019482 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019352 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014398 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016318 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015322 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016318 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012580 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007287 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.019482 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019352 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.021463 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013744 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014398 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015322 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009184 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009184 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006514 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009179 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012324 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022237 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007332 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012520 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022237 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009921 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006228 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007581 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012520 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007427 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005775 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006744 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006745 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006386 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013241 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013241 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006744 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023383 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023383 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006745 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009779 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006386 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006514 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009179 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012324 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007332 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012520 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012520 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022237 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022237 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009921 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006228 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007581 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007427 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005775 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006744 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006745 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006386 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013241 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013241 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006744 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023383 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006745 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006386 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023383 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009779 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008800 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009660 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007666 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020923 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007287 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014398 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016148 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010163 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006664 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007659 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012580 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015670 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008217 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019927 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010062 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005955 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012580 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008800 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007287 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014398 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010062 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008217 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015670 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009660 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007666 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016148 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006664 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007659 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020923 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019927 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005955 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.005727 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.3614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2549 % Double Excitation Contribution : 3.7451 % ||T1||/||T2|| : 5.0697 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 | | 0.690571 | | 7 2 | 1 1 | 3 | | 0.690571 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.072264 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.056379 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.072264 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.056379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.196219 Printed all double excitations greater than 0.038705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6537 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0517 % Double Excitation Contribution : 99.9483 % ||T1||/||T2|| : 0.0227 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 | | -0.015120 | | 6 3 | 2 1 | 7 | | 0.005393 | | 7 2 | 1 1 | 3 | | 0.015120 | | 7 2 | 2 1 | 4 | | -0.005393 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684044 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.004549 Printed all double excitations greater than 0.199948 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.869258 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292903 7.970307 2 0.308984 8.407883 3 0.874109 23.785717 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.874109 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292842 7.968650 2 0.308918 8.406096 3 0.873910 23.780298 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.873910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.292845 7.968718 2 0.308921 8.406170 3 0.873918 23.780520 Converged root to diff. -0.000008 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.388380039715642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9419 % Double Excitation Contribution : 2.0581 % ||T1||/||T2|| : 6.8985 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 | | -0.695863 | | 7 2 | 1 1 | 3 | | 0.695863 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.008913 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.008913 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007180 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007180 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013621 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010190 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013621 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010190 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012572 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007282 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.021712 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.013943 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.019682 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.019519 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014389 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016318 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015312 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016318 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012572 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007282 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.019682 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.019519 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.021712 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.013943 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014389 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015312 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009205 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009205 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006515 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009178 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012325 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022228 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007356 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012521 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022228 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009903 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006209 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007582 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012521 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007429 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005803 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006757 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006747 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006378 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013248 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013248 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006757 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023376 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023376 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006747 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009783 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006378 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006515 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009178 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012325 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007356 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012521 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012521 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022228 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022228 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009903 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006209 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007582 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007429 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005803 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006757 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006747 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006378 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013248 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013248 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006757 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023376 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006747 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006378 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023376 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009783 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008739 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009526 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007597 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020901 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007282 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014389 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016129 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010153 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006668 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007653 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012572 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.015851 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.005767 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008214 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019895 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010276 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005944 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012572 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008739 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007282 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014389 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.005767 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010276 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008214 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.015851 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009526 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007597 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016129 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006668 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007653 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020901 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019895 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005944 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197931 Printed all double excitations greater than 0.005738 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.4062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2785 % Double Excitation Contribution : 3.7215 % ||T1||/||T2|| : 5.0863 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 | | 0.690616 | | 7 2 | 1 1 | 3 | | 0.690616 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.071248 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.056109 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.071248 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.056109 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.196243 Printed all double excitations greater than 0.038583 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.7805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0511 % Double Excitation Contribution : 99.9489 % ||T1||/||T2|| : 0.0226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 6 | | -0.015024 | | 6 3 | 2 1 | 7 | | 0.005363 | | 7 2 | 1 1 | 3 | | 0.015024 | | 7 2 | 2 1 | 4 | | -0.005363 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | -0.684091 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.684091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.004520 Printed all double excitations greater than 0.199949 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.308921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298378 8.119267 2 0.314900 8.568856 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= 0.314900 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298335 8.118102 2 0.314853 8.567587 Converged root to diff. 0.000047 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.947445039997987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9183 % Double Excitation Contribution : 2.0817 % ||T1||/||T2|| : 6.8583 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 | | -0.695641 | | 7 2 | 1 1 | 3 | | 0.695641 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009021 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009021 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007214 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007214 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013694 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010273 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013694 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010273 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012538 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007260 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022494 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014542 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020300 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020015 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014346 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016314 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015274 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016314 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012538 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007260 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020300 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020015 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022494 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014542 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014346 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015274 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009287 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009287 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006515 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009171 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012324 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022192 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007437 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012518 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022192 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009804 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006117 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007587 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012518 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007434 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005906 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006792 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006755 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006353 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013263 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013263 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006792 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023340 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023340 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006755 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009787 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006353 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006515 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009171 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012324 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007437 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012518 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012518 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022192 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022192 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009804 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006117 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007587 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007434 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005906 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006792 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006755 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006353 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013263 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013263 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006792 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023340 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006755 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006353 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023340 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009787 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008510 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009009 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007344 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020802 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007260 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014346 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016051 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010117 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006684 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007629 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012538 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016404 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006839 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008206 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019761 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010931 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005915 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012538 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008510 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007260 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014346 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006839 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010931 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008206 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016404 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009009 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007344 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016051 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006684 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007629 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020802 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019761 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005915 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.005771 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.5676 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3618 % Double Excitation Contribution : 3.6382 % ||T1||/||T2|| : 5.1465 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 | | 0.690780 | | 7 2 | 1 1 | 3 | | 0.690780 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | 211 | 0.067800 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | 0.055099 | | 7 2 1 1 | 2 2 2 2 | 5 4 | 406 | 0.067800 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.055099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.196328 Printed all double excitations greater than 0.038148 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298453 8.121318 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.298453 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.298452 8.121295 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.963845980121192 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9183 % Double Excitation Contribution : 2.0817 % ||T1||/||T2|| : 6.8583 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 | | -0.695641 | | 7 2 | 1 1 | 3 | | 0.695641 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 3 1 1 1 | 3 1 | 3 | -0.009021 | | 5 4 1 1 | 5 1 1 1 | 5 1 | 5 | 0.009021 | | 7 4 3 1 | 2 1 1 1 | 17 1 | 17 | 0.007214 | | 1 4 5 1 | 1 1 1 1 | 19 1 | 19 | -0.007214 | | 5 3 1 2 | 6 1 1 1 | 6 3 | 52 | -0.013694 | | 5 3 1 2 | 1 1 2 1 | 7 3 | 53 | 0.010273 | | 5 3 1 2 | 2 1 2 1 | 8 3 | 54 | 0.013694 | | 5 3 1 2 | 3 1 2 1 | 9 3 | 55 | -0.010273 | | 7 3 3 2 | 1 2 1 1 | 16 4 | 85 | -0.012538 | | 7 3 3 2 | 2 2 1 1 | 17 4 | 86 | -0.007260 | | 7 3 3 2 | 3 2 1 1 | 18 4 | 87 | 0.022494 | | 1 3 5 2 | 1 2 1 1 | 19 4 | 88 | -0.014542 | | 1 3 5 2 | 2 2 1 1 | 20 4 | 89 | -0.020300 | | 1 3 5 2 | 3 2 1 1 | 21 4 | 90 | 0.020015 | | 1 3 5 2 | 4 2 1 1 | 22 4 | 91 | -0.014346 | | 5 2 1 3 | 2 1 1 1 | 2 5 | 94 | -0.016314 | | 5 2 1 3 | 4 1 1 1 | 4 5 | 96 | 0.015274 | | 5 2 1 3 | 2 2 1 1 | 2 6 | 117 | 0.016314 | | 6 2 2 3 | 2 1 1 1 | 14 5 | 106 | 0.012538 | | 6 2 2 3 | 3 1 1 1 | 15 5 | 107 | 0.007260 | | 7 2 3 3 | 1 1 1 1 | 16 5 | 108 | 0.020300 | | 7 2 3 3 | 2 1 1 1 | 17 5 | 109 | -0.020015 | | 7 2 3 3 | 3 1 1 1 | 18 5 | 110 | -0.022494 | | 1 2 5 3 | 1 1 1 1 | 19 5 | 111 | 0.014542 | | 1 2 5 3 | 2 1 1 1 | 20 5 | 112 | 0.014346 | | 1 2 5 3 | 5 1 1 1 | 23 5 | 115 | -0.015274 | | 1 2 5 3 | 3 2 1 1 | 21 6 | 136 | -0.009287 | | 1 2 5 3 | 5 2 1 1 | 23 6 | 138 | 0.009287 | | 6 3 1 1 | 1 1 1 1 | 1 1 | 162 | 0.006515 | | 6 3 1 1 | 2 1 1 1 | 2 1 | 163 | 0.009171 | | 6 3 1 1 | 1 1 2 1 | 4 1 | 165 | -0.012324 | | 6 3 1 1 | 2 1 2 1 | 5 1 | 166 | -0.022192 | | 6 3 1 1 | 3 1 2 1 | 6 1 | 167 | -0.007437 | | 6 3 1 1 | 2 2 1 2 | 2 4 | 208 | -0.012518 | | 5 3 2 1 | 2 1 1 1 | 8 1 | 169 | -0.022192 | | 5 3 2 1 | 5 1 1 1 | 11 1 | 172 | -0.009804 | | 5 3 2 1 | 6 1 1 1 | 12 1 | 173 | 0.006117 | | 8 3 3 1 | 1 1 1 2 | 13 3 | 204 | -0.007587 | | 2 3 5 1 | 1 1 1 2 | 14 3 | 205 | -0.012518 | | 6 1 1 3 | 1 1 1 1 | 1 6 | 237 | 0.007434 | | 6 1 1 3 | 1 1 2 1 | 4 6 | 240 | -0.005906 | | 6 1 1 3 | 3 2 2 1 | 6 7 | 257 | -0.006792 | | 6 1 1 3 | 1 4 1 1 | 1 9 | 282 | 0.006755 | | 6 1 1 3 | 3 4 2 1 | 6 9 | 287 | 0.006353 | | 5 1 2 3 | 2 1 1 1 | 8 6 | 244 | 0.013263 | | 5 1 2 3 | 5 1 1 1 | 11 6 | 247 | 0.013263 | | 5 1 2 3 | 3 2 1 1 | 9 7 | 260 | -0.006792 | | 5 1 2 3 | 2 4 1 1 | 8 9 | 289 | 0.023340 | | 6 7 1 5 | 2 2 1 1 | 2 12 | 328 | 0.023340 | | 5 7 2 5 | 4 1 1 1 | 10 11 | 321 | 0.006755 | | 8 7 3 5 | 1 3 1 1 | 13 13 | 354 | 0.009787 | | 2 7 5 5 | 2 1 1 1 | 15 11 | 326 | 0.006353 | | 7 2 1 1 | 1 1 1 1 | 1 1 | 357 | -0.006515 | | 7 2 1 1 | 2 1 1 1 | 2 1 | 358 | -0.009171 | | 7 2 1 1 | 1 1 2 1 | 4 1 | 360 | 0.012324 | | 7 2 1 1 | 2 1 2 1 | 5 1 | 361 | 0.007437 | | 7 2 1 1 | 1 2 1 2 | 1 4 | 402 | -0.012518 | | 7 2 1 1 | 1 2 2 2 | 4 4 | 405 | 0.012518 | | 8 2 2 1 | 1 1 1 1 | 7 1 | 363 | -0.022192 | | 5 2 3 1 | 3 1 1 1 | 10 1 | 366 | 0.022192 | | 5 2 3 1 | 4 1 1 1 | 11 1 | 367 | 0.009804 | | 5 2 3 1 | 5 1 1 1 | 12 1 | 368 | -0.006117 | | 5 2 3 1 | 6 1 1 2 | 13 3 | 399 | 0.007587 | | 7 1 1 2 | 1 2 1 1 | 1 6 | 432 | -0.007434 | | 7 1 1 2 | 2 3 1 1 | 2 7 | 448 | 0.005906 | | 7 1 1 2 | 3 4 2 1 | 6 8 | 467 | -0.006792 | | 8 1 2 2 | 1 2 1 1 | 7 6 | 438 | -0.006755 | | 5 1 3 2 | 4 2 1 1 | 11 6 | 442 | -0.006353 | | 5 1 3 2 | 1 3 1 1 | 8 7 | 454 | 0.013263 | | 5 1 3 2 | 4 3 1 1 | 11 7 | 457 | -0.013263 | | 5 1 3 2 | 2 4 1 1 | 9 8 | 470 | 0.006792 | | 3 1 5 2 | 1 2 1 1 | 14 6 | 445 | -0.023340 | | 3 1 5 2 | 1 5 1 1 | 14 9 | 490 | 0.006755 | | 7 4 1 3 | 3 1 1 1 | 3 10 | 494 | 0.006353 | | 7 4 1 3 | 3 1 2 1 | 6 10 | 497 | 0.023340 | | 5 6 3 5 | 6 3 1 1 | 13 13 | 549 | -0.009787 | | 8 1 1 1 | 1 1 1 2 | 1 6 | 597 | 0.008510 | | 8 1 1 1 | 1 2 1 2 | 1 7 | 606 | -0.009009 | | 8 1 1 1 | 1 2 2 2 | 2 7 | 607 | 0.007344 | | 8 1 1 1 | 1 4 1 2 | 1 9 | 624 | -0.020802 | | 7 1 2 1 | 1 1 1 2 | 3 6 | 599 | -0.007260 | | 7 1 2 1 | 2 2 1 2 | 4 7 | 609 | 0.014346 | | 7 1 2 1 | 2 3 1 2 | 4 8 | 618 | -0.016051 | | 7 1 2 1 | 1 4 1 2 | 3 9 | 626 | -0.010117 | | 7 1 2 1 | 2 4 1 2 | 4 9 | 627 | -0.006684 | | 7 1 2 1 | 3 4 1 2 | 5 9 | 628 | 0.007629 | | 6 1 3 1 | 2 5 1 1 | 7 5 | 594 | -0.012538 | | 6 1 3 1 | 2 1 1 2 | 7 6 | 603 | -0.016404 | | 6 1 3 1 | 3 1 1 2 | 8 6 | 604 | 0.006839 | | 6 1 3 1 | 2 2 1 2 | 7 7 | 612 | -0.008206 | | 6 1 3 1 | 3 3 1 2 | 8 8 | 622 | -0.019761 | | 4 1 5 1 | 1 1 1 2 | 9 6 | 605 | -0.010931 | | 7 2 2 2 | 2 1 1 1 | 4 11 | 645 | -0.005915 | | 7 2 2 2 | 2 2 1 1 | 4 12 | 654 | -0.012538 | | 6 2 3 2 | 2 2 1 1 | 7 12 | 657 | -0.008510 | | 4 2 5 2 | 1 2 1 1 | 9 12 | 659 | -0.007260 | | 8 3 1 3 | 1 2 1 1 | 1 14 | 669 | 0.014346 | | 7 3 2 3 | 1 1 1 1 | 3 13 | 662 | -0.006839 | | 7 3 2 3 | 2 1 1 1 | 4 13 | 663 | 0.010931 | | 7 3 2 3 | 2 2 1 1 | 4 14 | 672 | 0.008206 | | 6 3 3 3 | 1 1 1 1 | 6 13 | 665 | 0.016404 | | 6 3 3 3 | 2 1 1 1 | 7 13 | 666 | 0.009009 | | 6 3 3 3 | 3 1 1 1 | 8 13 | 667 | -0.007344 | | 8 5 1 5 | 1 1 1 1 | 1 15 | 678 | 0.016051 | | 8 5 1 5 | 1 2 1 1 | 1 16 | 687 | 0.006684 | | 8 5 1 5 | 1 2 2 1 | 2 16 | 688 | -0.007629 | | 7 5 2 5 | 3 1 1 1 | 5 15 | 682 | 0.020802 | | 6 5 3 5 | 2 1 1 1 | 7 15 | 684 | 0.019761 | | 6 5 3 5 | 3 3 1 1 | 8 17 | 703 | 0.005915 | | 4 5 5 5 | 1 1 1 1 | 9 15 | 686 | 0.010117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.197907 Printed all double excitations greater than 0.005771 ******************************************************************************* -------------------------- 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= 0.800543 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2517124981 6.8494454975 2 0.2813677819 7.6564068189 3 0.7139702248 19.4281181011 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.010585590167992 @@ 8 2 -108.980930306366162 @@ 8 3 -108.548327863527874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4458 % Double Excitation Contribution (+/-): 0.0877 % / 0.4665 % ||T1||/||T2|| : 13.3953 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 | | 0.699748 | | 7 2 | 1 1 | 3 | | 0.699748 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016160 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016160 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014889 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9279 % Double Excitation Contribution (+/-): 0.1108 % / 0.9613 % ||T1||/||T2|| : 9.6059 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 | | 0.699168 | | 7 2 | 1 1 | 3 | | -0.699168 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.036485 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.028517 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.036485 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.028517 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198925 Printed all double excitations greater than 0.020709 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4281 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0942 % Double Excitation Contribution (+/-): 0.3897 % / 98.5161 % ||T1||/||T2|| : 0.1052 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 | | 0.049934 | | 8 1 | 1 2 | 2 | | -0.091257 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692048 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.020921 Printed all double excitations greater than 0.198903 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= 0.713970 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252458 6.869740 2 0.282327 7.682497 3 0.716475 19.496267 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= 0.716475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.252438 6.869201 2 0.282303 7.681859 3 0.716405 19.494382 Converged root to diff. 0.000069 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.545892693245037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.8692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4460 % Double Excitation Contribution (+/-): 0.0875 % / 0.4665 % ||T1||/||T2|| : 13.3980 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 | | 0.699727 | | 7 2 | 1 1 | 3 | | 0.699727 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.016127 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.016127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.199445 Printed all double excitations greater than 0.014886 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.6819 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9345 % Double Excitation Contribution (+/-): 0.1106 % / 0.9549 % ||T1||/||T2|| : 9.6360 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 | | 0.699168 | | 7 2 | 1 1 | 3 | | -0.699168 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.036122 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.028406 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.036122 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.028406 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198932 Printed all double excitations greater than 0.020645 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.4944 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.1013 % Double Excitation Contribution (+/-): 0.3877 % / 98.5109 % ||T1||/||T2|| : 0.1055 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 | | 0.050176 | | 8 1 | 1 2 | 2 | | -0.091526 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.692021 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | -0.692021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.020989 Printed all double excitations greater than 0.198896 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= 0.282303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255356 6.948592 2 0.286055 7.783941 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= 0.286055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255336 6.948055 2 0.286031 7.783305 Converged root to diff. 0.000023 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.976266889896664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4476 % Double Excitation Contribution (+/-): 0.0865 % / 0.4659 % ||T1||/||T2|| : 13.4178 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 | | 0.699637 | | 7 2 | 1 1 | 3 | | 0.699637 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015964 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014864 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.7833 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9608 % Double Excitation Contribution (+/-): 0.1093 % / 0.9299 % ||T1||/||T2|| : 9.7585 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 | | 0.699171 | | 7 2 | 1 1 | 3 | | -0.699171 | +-----------------------------------------------------------------------------+ | 6 3 1 1 | 2 2 2 2 | 5 4 | (-) 211 | -0.034712 | | 5 3 2 1 | 5 1 1 1 | 11 1 | (-) 172 | -0.027984 | | 7 2 1 1 | 2 2 2 2 | 5 4 | (-) 406 | 0.034712 | | 5 2 3 1 | 4 1 1 1 | 11 1 | (-) 367 | 0.027984 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.198958 Printed all double excitations greater than 0.020388 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255336 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255502 6.952564 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.255502 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.255501 6.952541 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -109.006796903050031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4477 % Double Excitation Contribution (+/-): 0.0864 % / 0.4658 % ||T1||/||T2|| : 13.4192 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 | | 0.699633 | | 7 2 | 1 1 | 3 | | 0.699633 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 1 1 1 1 | 14 6 | (-) 250 | -0.015956 | | 5 1 3 2 | 5 3 1 1 | 12 7 | (-) 458 | -0.015956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.199447 Printed all double excitations greater than 0.014863 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.9043906664 Total MP2 energy: -109.2542608362 Total CC2 energy: -109.2633850419 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.8907414 | 24.23831 | 195495.146 | 92.03 | | ^1Ag | 2 | 1.0279486 | 27.97191 | 225608.645 | 93.74 | | ^1Ag | 3 | 1.0296902 | 28.01930 | 225990.884 | 91.16 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.8411706 | 22.88942 | 184615.604 | 97.89 | | ^3Ag | 2 | 0.9575454 | 26.05614 | 210156.932 | 98.34 | | ^3Ag | 3 | 1.0056517 | 27.36517 | 220715.034 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.5077888 | 13.81764 | 111446.757 | 90.66 | | ^1B3u | 2 | 1.0126129 | 27.55460 | 222242.843 | 92.33 | | ^1B3u | 3 | 1.0616298 | 28.88842 | 233000.818 | 97.71 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4092339 | 11.13582 | 89816.466 | 98.10 | | ^3B3u | 2 | 0.9881344 | 26.88851 | 216870.435 | 97.72 | | ^3B3u | 3 | 1.0195634 | 27.74373 | 223768.304 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.5077891 | 13.81764 | 111446.819 | 90.66 | | ^1B2u | 2 | 1.0126121 | 27.55458 | 222242.676 | 92.33 | | ^1B2u | 3 | 1.0616302 | 28.88843 | 233000.888 | 97.71 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4092366 | 11.13589 | 89817.047 | 98.10 | | ^3B2u | 2 | 0.9881342 | 26.88850 | 216870.393 | 97.72 | | ^3B2u | 3 | 1.0195627 | 27.74371 | 223768.147 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 1.0473224 | 28.49909 | 229860.701 | 89.58 | | ^1B1g | 2 | 1.0521432 | 28.63027 | 230918.732 | 90.66 | | ^1B1g | 3 | 1.3546888 | 36.86296 | 297319.825 | 7.73 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 1.0320378 | 28.08318 | 226506.103 | 97.76 | | ^3B1g | 2 | 1.0518390 | 28.62199 | 230851.967 | 97.19 | | ^3B1g | 3 | 1.3540944 | 36.84678 | 297189.375 | 19.92 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3432635 | 9.34067 | 75337.620 | 97.99 | | ^1B1u | 2 | 0.5361456 | 14.58926 | 117670.353 | 97.68 | | ^1B1u | 3 | 0.7628550 | 20.75834 | 167427.328 | 94.99 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2325986 | 6.32933 | 51049.494 | 99.57 | | ^3B1u | 2 | 0.2782408 | 7.57132 | 61066.799 | 99.54 | | ^3B1u | 3 | 0.6791318 | 18.48012 | 149052.190 | 98.57 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.3013256 | 8.19949 | 66133.330 | 95.22 | | ^1B2g | 2 | 0.7776538 | 21.16104 | 170675.289 | 97.58 | | ^1B2g | 3 | 0.9738640 | 26.50019 | 213738.442 | 87.55 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2550903 | 6.94136 | 55985.856 | 98.78 | | ^3B2g | 2 | 0.7252003 | 19.73370 | 159163.058 | 99.42 | | ^3B2g | 3 | 0.9436155 | 25.67708 | 207099.664 | 98.21 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.3013256 | 8.19949 | 66133.330 | 95.22 | | ^1B3g | 2 | 0.7776538 | 21.16104 | 170675.289 | 97.58 | | ^1B3g | 3 | 0.9738640 | 26.50019 | 213738.442 | 87.55 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2550903 | 6.94136 | 55985.856 | 98.78 | | ^3B3g | 2 | 0.7252003 | 19.73370 | 159163.058 | 99.42 | | ^3B3g | 3 | 0.9436155 | 25.67708 | 207099.664 | 98.21 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3198257 | 8.70290 | 70193.633 | 98.42 | | ^1Au | 2 | 0.3432631 | 9.34066 | 75337.532 | 97.99 | | ^1Au | 3 | 1.1917699 | 32.42971 | 261563.249 | 93.48 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2782406 | 7.57131 | 61066.762 | 99.54 | | ^3Au | 2 | 0.3159572 | 8.59763 | 69344.595 | 99.38 | | ^3Au | 3 | 1.1801362 | 32.11314 | 259009.956 | 98.41 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.3726436091 2 ^1Ag -108.2354364110 3 ^1Ag -108.2336948008 1 ^3Ag -108.4222144486 2 ^3Ag -108.3058395938 3 ^3Ag -108.2577333417 1 ^1B3u -108.7555962494 2 ^1B3u -108.2507721330 3 ^1B3u -108.2017551925 1 ^3B3u -108.8541511076 2 ^3B3u -108.2752506257 3 ^3B3u -108.2438216195 1 ^1B2u -108.7555959649 2 ^1B2u -108.2507728936 3 ^1B2u -108.2017548741 1 ^3B2u -108.8541484587 2 ^3B2u -108.2752508177 3 ^3B2u -108.2438223377 1 ^1B1g -108.2160626152 2 ^1B1g -108.2112418724 3 ^1B1g -107.9086962315 1 ^3B1g -108.2313472901 2 ^3B1g -108.2115460777 3 ^3B1g -107.9092906024 1 ^1B1u -108.9201215835 2 ^1B1u -108.7272394595 3 ^1B1u -108.5005299969 1 ^3B1u -109.0307864315 2 ^3B1u -108.9851442295 3 ^3B1u -108.5842532860 1 ^1B2g -108.9620594171 2 ^1B2g -108.4857311965 3 ^1B2g -108.2895210356 1 ^3B2g -109.0082947099 2 ^3B2g -108.5381847813 3 ^3B2g -108.3197695320 1 ^1B3g -108.9620594171 2 ^1B3g -108.4857311965 3 ^1B3g -108.2895210356 1 ^3B3g -109.0082947099 2 ^3B3g -108.5381847813 3 ^3B3g -108.3197695320 1 ^1Au -108.9435593145 2 ^1Au -108.9201219847 3 ^1Au -108.0716151778 1 ^3Au -108.9851443993 2 ^3Au -108.9474278155 3 ^3Au -108.0832488388 Total SCF energy: -108.9043906664 Total RSTAR energy: -109.2633850419 Total CCSD energy: -109.2447842010 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5779544 | 15.72694 | 126846.329 | 0.68 | | ^1Ag | 2 | 0.6469644 | 17.60480 | 141992.266 | 0.00 | | ^1Ag | 3 | 0.7089425 | 19.29131 | 155594.897 | 0.50 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.7785181 | 21.18456 | 170864.980 | 15.76 | | ^3Ag | 2 | 0.8344701 | 22.70709 | 183145.008 | 96.22 | | ^3Ag | 3 | 0.9577705 | 26.06226 | 210206.322 | 98.06 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4800000 | 13.06147 | 105347.829 | 75.81 | | ^1B3u | 2 | 0.6912361 | 18.80949 | 151708.783 | 16.14 | | ^1B3u | 3 | 0.7467177 | 20.31922 | 163885.595 | 2.50 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.4008106 | 10.90661 | 87967.756 | 97.32 | | ^3B3u | 2 | 0.6040680 | 16.43753 | 132577.598 | 1.82 | | ^3B3u | 3 | 0.6698040 | 18.22630 | 147004.995 | 5.73 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4800000 | 13.06147 | 105347.829 | 75.81 | | ^1B2u | 2 | 0.6912361 | 18.80949 | 151708.784 | 16.14 | | ^1B2u | 3 | 0.7467178 | 20.31922 | 163885.605 | 2.50 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.4008106 | 10.90661 | 87967.756 | 97.32 | | ^3B2u | 2 | 0.6040680 | 16.43753 | 132577.598 | 1.82 | | ^3B2u | 3 | 0.6698040 | 18.22630 | 147004.995 | 5.73 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.6469641 | 17.60479 | 141992.214 | 0.00 | | ^1B1g | 2 | 0.7089429 | 19.29132 | 155594.989 | 0.26 | | ^1B1g | 3 | 0.7278976 | 19.80710 | 159755.060 | 0.14 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5777556 | 15.72153 | 126802.686 | 0.21 | | ^3B1g | 2 | 0.6367590 | 17.32709 | 139752.441 | 0.77 | | ^3B1g | 3 | 0.6821891 | 18.56331 | 149723.197 | 0.05 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3234420 | 8.80131 | 70987.322 | 96.54 | | ^1B1u | 2 | 0.5373950 | 14.62326 | 117944.559 | 96.97 | | ^1B1u | 3 | 0.7699775 | 20.95215 | 168990.535 | 93.34 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2042812 | 5.55878 | 44834.550 | 99.51 | | ^3B1u | 2 | 0.2587819 | 7.04181 | 56796.055 | 99.46 | | ^3B1u | 3 | 0.6699098 | 18.22917 | 147028.211 | 97.47 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2980807 | 8.11119 | 65421.149 | 94.14 | | ^1B2g | 2 | 0.7490028 | 20.38140 | 164387.115 | 89.89 | | ^1B2g | 3 | 0.8183486 | 22.26840 | 179606.750 | 44.79 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2486293 | 6.76555 | 54567.830 | 98.76 | | ^3B2g | 2 | 0.7013350 | 19.08430 | 153925.250 | 98.43 | | ^3B2g | 3 | 0.7779899 | 21.17018 | 170749.035 | 28.14 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2980807 | 8.11119 | 65421.149 | 94.14 | | ^1B3g | 2 | 0.7490028 | 20.38140 | 164387.115 | 89.89 | | ^1B3g | 3 | 0.8183486 | 22.26840 | 179606.750 | 44.79 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2486293 | 6.76555 | 54567.830 | 98.76 | | ^3B3g | 2 | 0.7013350 | 19.08430 | 153925.250 | 98.43 | | ^3B3g | 3 | 0.7779899 | 21.17018 | 170749.035 | 28.14 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.3052705 | 8.30683 | 66999.136 | 97.83 | | ^1Au | 2 | 0.3234416 | 8.80129 | 70987.228 | 96.54 | | ^1Au | 3 | 0.9828615 | 26.74502 | 215713.168 | 0.04 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2587786 | 7.04172 | 56795.340 | 99.46 | | ^3Au | 2 | 0.2936172 | 7.98973 | 64441.518 | 99.06 | | ^3Au | 3 | 0.8005430 | 21.78388 | 175698.879 | 1.42 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.6668297970 2 ^1Ag -108.5978198285 3 ^1Ag -108.5358416804 1 ^3Ag -108.4662660625 2 ^3Ag -108.4103141386 3 ^3Ag -108.2870137174 1 ^1B3u -108.7647841695 2 ^1B3u -108.5535481188 3 ^1B3u -108.4980664808 1 ^3B3u -108.8439736083 2 ^3B3u -108.6407162118 3 ^3B3u -108.5749801532 1 ^1B2u -108.7647841691 2 ^1B2u -108.5535481162 3 ^1B2u -108.4980664351 1 ^3B2u -108.8439736098 2 ^3B2u -108.6407162121 3 ^3B2u -108.5749801534 1 ^1B1g -108.5978200657 2 ^1B1g -108.5358412598 3 ^1B1g -108.5168865819 1 ^3B1g -108.6670286496 2 ^3B1g -108.6080252194 3 ^3B1g -108.5625951134 1 ^1B1u -108.9213421596 2 ^1B1u -108.7073892457 3 ^1B1u -108.4748066606 1 ^3B1u -109.0405029582 2 ^3B1u -108.9860023288 3 ^3B1u -108.5748743731 1 ^1B2g -108.9467035110 2 ^1B2g -108.4957813879 3 ^1B2g -108.4264356288 1 ^3B2g -108.9961548701 2 ^3B2g -108.5434491512 3 ^3B2g -108.4667943460 1 ^1B3g -108.9467035110 2 ^1B3g -108.4957813879 3 ^1B3g -108.4264356288 1 ^3B3g -108.9961548701 2 ^3B3g -108.5434491512 3 ^3B3g -108.4667943460 1 ^1Au -108.9395136726 2 ^1Au -108.9213425879 3 ^1Au -108.2619226816 1 ^3Au -108.9860055867 2 ^3Au -108.9511670371 3 ^3Au -108.4442411993 Total SCF energy: -108.9043906664 Total RSTAR energy: -109.2447842010 Total CC3 energy: -109.2622980883 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.5136868 | 13.97813 | 112741.212 | 0.48 | | ^1Ag | 2 | 0.5889767 | 16.02687 | 129265.448 | 0.00 | | ^1Ag | 3 | 0.6154262 | 16.74660 | 135070.437 | 0.29 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6963778 | 18.94940 | 152837.263 | 4.84 | | ^3Ag | 2 | 0.8261550 | 22.48082 | 181320.057 | 93.12 | | ^3Ag | 3 | 0.9475780 | 25.78491 | 207969.330 | 92.32 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4608602 | 12.54064 | 101147.119 | 59.94 | | ^1B3u | 2 | 0.6079590 | 16.54341 | 133431.572 | 0.05 | | ^1B3u | 3 | 0.6127198 | 16.67295 | 134476.453 | 30.54 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3977563 | 10.82350 | 87297.426 | 95.76 | | ^3B3u | 2 | 0.5215686 | 14.19260 | 114471.066 | 1.81 | | ^3B3u | 3 | 0.5748525 | 15.64253 | 126165.547 | 13.26 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4608602 | 12.54064 | 101147.119 | 59.94 | | ^1B2u | 2 | 0.6079590 | 16.54341 | 133431.572 | 0.05 | | ^1B2u | 3 | 0.6127198 | 16.67295 | 134476.449 | 30.54 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3977563 | 10.82350 | 87297.426 | 95.76 | | ^3B2u | 2 | 0.5215686 | 14.19260 | 114471.066 | 1.81 | | ^3B2u | 3 | 0.5748525 | 15.64253 | 126165.547 | 13.26 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.5889773 | 16.02689 | 129265.571 | 0.00 | | ^1B1g | 2 | 0.6154247 | 16.74656 | 135070.118 | 0.15 | | ^1B1g | 3 | 0.6580614 | 17.90676 | 144427.778 | 0.03 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.5166753 | 14.05945 | 113397.129 | 0.17 | | ^3B1g | 2 | 0.5667308 | 15.42153 | 124383.033 | 0.42 | | ^3B1g | 3 | 0.5921741 | 16.11388 | 129967.183 | 0.18 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.3148524 | 8.56757 | 69102.120 | 96.36 | | ^1B1u | 2 | 0.4959136 | 13.49449 | 108840.446 | 96.89 | | ^1B1u | 3 | 0.7571958 | 20.60435 | 166185.269 | 90.82 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.2045902 | 5.56718 | 44902.353 | 99.48 | | ^3B1u | 2 | 0.2555022 | 6.95257 | 56076.251 | 99.45 | | ^3B1u | 3 | 0.6605589 | 17.97472 | 144975.914 | 94.62 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2951037 | 8.03018 | 64767.768 | 92.99 | | ^1B2g | 2 | 0.7244820 | 19.71416 | 159005.419 | 65.36 | | ^1B2g | 3 | 0.7617110 | 20.72721 | 167176.236 | 54.16 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2463324 | 6.70305 | 54063.715 | 98.57 | | ^3B2g | 2 | 0.6857017 | 18.65889 | 150494.120 | 89.97 | | ^3B2g | 3 | 0.6989117 | 19.01835 | 153393.385 | 57.96 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2951037 | 8.03018 | 64767.768 | 92.99 | | ^1B3g | 2 | 0.7244820 | 19.71416 | 159005.419 | 65.36 | | ^1B3g | 3 | 0.7617110 | 20.72721 | 167176.236 | 54.16 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2463324 | 6.70305 | 54063.715 | 98.57 | | ^3B3g | 2 | 0.6857017 | 18.65889 | 150494.120 | 89.97 | | ^3B3g | 3 | 0.6989117 | 19.01835 | 153393.385 | 57.96 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2984521 | 8.12129 | 65502.666 | 97.92 | | ^1Au | 2 | 0.3148530 | 8.56759 | 69102.256 | 96.36 | | ^1Au | 3 | 0.8739180 | 23.78052 | 191802.840 | 0.05 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2555012 | 6.95254 | 56076.028 | 99.45 | | ^3Au | 2 | 0.2860312 | 7.78330 | 62776.591 | 98.96 | | ^3Au | 3 | 0.7164054 | 19.49438 | 157232.809 | 1.10 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7486113236 2 ^1Ag -108.6733213646 3 ^1Ag -108.6468718892 1 ^3Ag -108.5659202732 2 ^3Ag -108.4361431123 3 ^3Ag -108.3147200887 1 ^1B3u -108.8014378989 2 ^1B3u -108.6543391061 3 ^1B3u -108.6495782776 1 ^3B3u -108.8645417461 2 ^3B3u -108.7407295287 3 ^3B3u -108.6874455513 1 ^1B2u -108.8014378989 2 ^1B2u -108.6543391062 3 ^1B2u -108.6495782979 1 ^3B2u -108.8645417461 2 ^3B2u -108.7407295287 3 ^3B2u -108.6874455513 1 ^1B1g -108.6733208051 2 ^1B1g -108.6468733409 3 ^1B1g -108.6042367071 1 ^3B1g -108.7456227489 2 ^3B1g -108.6955672861 3 ^3B1g -108.6701240238 1 ^1B1u -108.9474456593 2 ^1B1u -108.7663845210 3 ^1B1u -108.5051022796 1 ^3B1u -109.0577079129 2 ^3B1u -109.0067958852 3 ^3B1u -108.6017392167 1 ^1B2g -108.9671944209 2 ^1B2g -108.5378160854 3 ^1B2g -108.5005871027 1 ^3B2g -109.0159656766 2 ^3B2g -108.5765964190 3 ^3B2g -108.5633863961 1 ^1B3g -108.9671944209 2 ^1B3g -108.5378160854 3 ^1B3g -108.5005871027 1 ^3B3g -109.0159656766 2 ^3B3g -108.5765964190 3 ^3B3g -108.5633863961 1 ^1Au -108.9638459801 2 ^1Au -108.9474450400 3 ^1Au -108.3883800397 1 ^3Au -109.0067969031 2 ^3Au -108.9762668899 3 ^3Au -108.5458926932 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1389.607 283.249 Date and time (Linux) : Wed Oct 9 09:14:27 2019 Host name : nazare090.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 23 minutes 10 seconds Total wall time used in DALTON: 4 minutes 43 seconds Date and time (Linux) : Wed Oct 9 09:14:27 2019 Host name : nazare090.cluster