************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 08:26:07 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/N2/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ N2/Scan Dalton Run w/o symmetry AtomTypes=1 Charge=0 Cartesian Charge=7.0 Atoms=2 N 0.0000000 0.0000000000 0.000 N 0.00000000 0.0000000000 2.900 ******************************************************************* *********** 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 1.45000000 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 1.4500000000 N / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.4500000000 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: 1.534614 0.000000 Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) between atoms 2 and 1, "N _2" and "N _1". Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: N _2 N _1 1.534614 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 16.488899 0.000000 1.000000 0.000000 IC 16.488899 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 30649.65 MHz ( 1.022362 cm-1) @ Nuclear repulsion energy : 16.896551724138 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 -15.671134 -1.199885 -0.536145 Huckel EHT eigenvalues for symmetry : 2 -0.584867 Huckel EHT eigenvalues for symmetry : 3 -0.584867 Huckel EHT eigenvalues for symmetry : 5 -15.672350 -0.862439 -0.335647 Huckel EHT eigenvalues for symmetry : 6 -0.432533 Huckel EHT eigenvalues for symmetry : 7 -0.432533 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 08:26:07 2019 Host name : nazare087.cluster Title lines from ".mol" input file: N2/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EHT " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 8 (point group: D2h) @ Reference state symmetry 1 (irrep name : Ag ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 5 6 7 8 @ | Ag B3u B2u B1g B1u B2g B3g Au --- | --- --- --- --- --- --- --- --- @ Total number of orbitals 30 | 8 3 3 1 8 3 3 1 @ Number of basis functions 30 | 8 3 3 1 8 3 3 1 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 3 1 1 0 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -108.536233306 1.54D+00 -1.09D+02 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.014439 @ MULPOP N _1 -0.00; N _2 -0.00; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -108.646367949 1.94D-01 -1.10D-01 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.011905 @ MULPOP N _1 -0.00; N _2 -0.00; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -108.649597213 5.65D-02 -3.23D-03 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012999 @ MULPOP N _1 0.00; N _2 0.00; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -108.649921351 1.12D-02 -3.24D-04 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012478 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 5 -108.649934455 1.98D-03 -1.31D-05 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012547 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 6 -108.649934912 2.53D-04 -4.57D-07 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012529 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 7 -108.649934919 2.81D-05 -7.13D-09 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012529 @ MULPOP N _1 -0.00; N _2 -0.00; ----------------------------------------------------------------------------- @ 8 -108.649934919 1.82D-06 -8.56D-11 3 1 1 0 2 0 0 0 Virial theorem: -V/T = 2.012529 @ MULPOP N _1 0.00; N _2 0.00; ----------------------------------------------------------------------------- @ 9 -108.649934919 1.56D-07 -2.56D-13 3 1 1 0 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -108.649934919097 1.56D-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 -15.78984360 -1.21762291 -0.56545739 0.84442406 0.98835046 1.90101452 2.11843749 3.68641424 2 B3u -0.47508243 0.91649001 1.70981119 3 B2u -0.47508243 0.91649001 1.70981119 4 B1g 1.90101452 5 B1u -15.78913843 -0.89366997 0.27574124 0.85408364 1.30538297 2.08617747 3.03245704 4.05536896 6 B2g 0.00393724 0.99993332 2.50492513 7 B3g 0.00393724 0.99993332 2.50492513 8 Au 2.08617747 E(LUMO) : 0.00393724 au (symmetry 6) - E(HOMO) : -0.47508243 au (symmetry 3) ------------------------------------------ gap : 0.47901967 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.032 0.008 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep Ag in D2h ) @ Total charge of molecule: 0 @ Final HF energy: -108.649934919097 @ Nuclear repulsion: 16.896551724138 @ Electronic energy: -125.546486643235 @ Final gradient norm: 0.000000155728 Date and time (Linux) : Wed Oct 9 08:26:07 2019 Host name : nazare087.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 0.7070 0.0028 -0.0002 -0.3993 0.1158 0.0000 0.1395 2 N :s 0.0003 0.6736 0.2046 -1.7122 0.4142 0.0000 0.6790 3 N :s 0.0014 -0.0930 0.1065 2.2113 -0.3689 -0.0000 -0.5771 4 N :pz -0.0015 -0.1607 0.6650 -0.2574 -0.9170 -0.0000 -0.5393 5 N :pz 0.0010 0.0332 -0.0413 0.3180 1.1644 0.0000 0.5215 6 N :dxx -0.0005 -0.0038 0.0026 -0.1021 -0.0116 -0.3480 0.1916 7 N :dyy -0.0005 -0.0038 0.0026 -0.1021 -0.0116 0.3480 0.1916 8 N :dzz -0.0005 0.0143 -0.0223 -0.1487 0.1426 0.0000 -0.3457 Orbital 8 1 N :s 0.1903 2 N :s 2.0913 3 N :s -0.2450 4 N :pz 0.0141 5 N :pz -0.0578 6 N :dxx -0.5703 7 N :dyy -0.5703 8 N :dzz -0.4574 Molecular orbitals for symmetry species 2 (B3u) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6043 -1.0621 0.0721 2 N :px 0.0484 1.1206 0.0292 3 N :dxz -0.0314 0.0283 0.6519 Molecular orbitals for symmetry species 3 (B2u) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6043 -1.0621 0.0721 2 N :py 0.0484 1.1206 0.0292 3 N :dyz -0.0314 0.0283 0.6519 Molecular orbitals for symmetry species 4 (B1g) ------------------------------------------------ Orbital 1 1 N :dxy 0.6960 Molecular orbitals for symmetry species 5 (B1u) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 N :s 0.7071 0.0107 0.0011 -0.0996 0.5926 -0.0000 -0.2851 2 N :s -0.0000 0.7487 -0.3685 -0.4784 2.2977 -0.0000 -0.8093 3 N :s -0.0001 -0.0048 -0.5262 0.0760 -4.5181 0.0000 2.6116 4 N :pz -0.0011 0.1897 0.6616 -0.9555 -0.3303 0.0000 -0.2145 5 N :pz 0.0015 -0.0297 0.5774 1.5642 1.7706 -0.0000 -1.2478 6 N :dxx -0.0004 -0.0001 -0.0046 -0.0234 0.1123 -0.3594 -0.3585 7 N :dyy -0.0004 -0.0001 -0.0046 -0.0234 0.1123 0.3594 -0.3585 8 N :dzz -0.0002 -0.0059 0.0121 -0.0903 0.1263 -0.0000 0.5309 Orbital 8 1 N :s 0.1191 2 N :s 1.8756 3 N :s 0.7962 4 N :pz 0.1791 5 N :pz -0.5028 6 N :dxx -0.5760 7 N :dyy -0.5760 8 N :dzz -0.6649 Molecular orbitals for symmetry species 6 (B2g) ------------------------------------------------ Orbital 1 2 3 1 N :px 0.6635 -1.0447 0.0800 2 N :px 0.1604 1.4382 -0.3061 3 N :dxz 0.0101 0.0227 0.8062 Molecular orbitals for symmetry species 7 (B3g) ------------------------------------------------ Orbital 1 2 3 1 N :py 0.6635 -1.0447 0.0800 2 N :py 0.1604 1.4382 -0.3061 3 N :dyz 0.0101 0.0227 0.8062 Molecular orbitals for symmetry species 8 (Au ) ------------------------------------------------ Orbital 1 1 N :dxy 0.7188 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 08:26:07 2019 Host name : nazare087.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster MP2 energy : -109.1557582164980857 Iter. 1: Coupled cluster CC2 energy : -109.1539061167302975 Iter. 2: Coupled cluster CC2 energy : -109.1804334816123685 Iter. 3: Coupled cluster CC2 energy : -109.1875281673475229 Iter. 4: Coupled cluster CC2 energy : -109.1877368111964728 Iter. 5: Coupled cluster CC2 energy : -109.1878067031537114 Iter. 6: Coupled cluster CC2 energy : -109.1878030327803231 Iter. 7: Coupled cluster CC2 energy : -109.1878038619515365 Iter. 8: Coupled cluster CC2 energy : -109.1878044176701934 Iter. 9: Coupled cluster CC2 energy : -109.1878042842051713 Iter. 10: Coupled cluster CC2 energy : -109.1878043104729130 Iter. 11: Coupled cluster CC2 energy : -109.1878042942141462 Iter. 12: Coupled cluster CC2 energy : -109.1878042929193100 CC2 energy converged to within 0.10D-07 is -109.187804292919 Final 2-norm of the CC vector function: 2.01963928D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6499349191 Total MP2 energy: -109.1557582165 Total CC2 energy: -109.1878042929 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6726922767 18.3048879952 2 0.8362185186 22.7546633918 3 0.8709202968 23.6989468118 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.515112016263515 @@ 1 2 -108.351585774368075 @@ 1 3 -108.316883996145762 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 18.3049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1892 % Double Excitation Contribution : 13.8108 % ||T1||/||T2|| : 2.4981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | -0.920261 | +-----------------------------------------------------------------------------+ | 5 5 1 1 | 1 1 3 3 | 13 13 | 974 | -0.107551 | | 6 5 2 1 | 1 1 1 2 | 19 7 | 1061 | -0.106373 | | 6 5 2 1 | 1 1 1 3 | 19 13 | 1067 | -0.182528 | | 7 5 3 1 | 1 1 1 2 | 22 7 | 1121 | -0.106373 | | 7 5 3 1 | 1 1 1 3 | 22 13 | 1127 | -0.182521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.185676 Printed all double excitations greater than 0.074326 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 22.7547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 38.7548 % Double Excitation Contribution : 61.2452 % ||T1||/||T2|| : 0.7955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.143011 | | 2 2 | 1 1 | 16 | | 0.411698 | | 3 3 | 1 1 | 18 | | 0.411702 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.338975 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | 0.584113 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.338978 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.124507 Printed all double excitations greater than 0.156519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.6989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.2096 % Double Excitation Contribution : 56.7904 % ||T1||/||T2|| : 0.8723 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.460847 | | 3 3 | 1 1 | 18 | | -0.460854 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.512036 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.512043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.131468 Printed all double excitations greater than 0.150719 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.6148966833 16.7321898977 2 0.8703923593 23.6845809028 3 0.8784507406 23.9038606110 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.572907609656724 @@ 1 2 -108.317411933603665 @@ 1 3 -108.309353552354807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 16.7322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9390 % Double Excitation Contribution (+/-): 1.3326 % / 2.7285 % ||T1||/||T2|| : 4.8605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 5 | 1 2 | 26 | | 0.968795 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 2 | 19 7 | (-) 1061 | 0.053413 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | 0.065281 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.083195 | | 7 5 3 1 | 1 1 1 2 | 22 7 | (-) 1121 | 0.053413 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.065281 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.083195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195897 Printed all double excitations greater than 0.040304 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.6846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6384 % Double Excitation Contribution (+/-): 25.3809 % / 0.9808 % ||T1||/||T2|| : 1.6713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 3 | 11 | | -0.225518 | | 2 2 | 1 1 | 16 | | -0.572691 | | 3 3 | 1 1 | 18 | | -0.572691 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | -0.493651 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.171626 Printed all double excitations greater than 0.102687 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 23.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.7953 % Double Excitation Contribution (+/-): 0.6067 % / 35.5980 % ||T1||/||T2|| : 1.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.560630 | | 3 3 | 1 1 | 18 | | 0.560630 | +-----------------------------------------------------------------------------+ | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | -0.583347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.159744 Printed all double excitations greater than 0.120341 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.961 Start vector guessed from diagonal ... selected element no.964 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4718481244 12.8396406031 2 0.9439028027 25.6849018217 3 1.0244685712 27.8772079016 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.715956168473127 @@ 2 2 -108.243901490198525 @@ 2 3 -108.163335721731286 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5136 % Double Excitation Contribution : 18.4864 % ||T1||/||T2|| : 2.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.892752 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.149339 | | 6 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.111150 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.247407 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.203145 | | 2 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.116777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.180570 Printed all double excitations greater than 0.085992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9764 % Double Excitation Contribution : 26.0236 % ||T1||/||T2|| : 1.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.811418 | | 6 5 | 1 2 | 16 | | 0.274508 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.319248 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.292694 | | 2 5 5 1 | 1 1 1 3 | 17 13 | 977 | 0.117055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.172019 Printed all double excitations greater than 0.102027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5460 % Double Excitation Contribution : 11.4540 % ||T1||/||T2|| : 2.7804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.932147 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.080883 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | 0.074209 | | 5 5 2 1 | 4 6 1 3 | 13 18 | 1073 | 0.088154 | | 2 5 5 1 | 1 6 2 3 | 19 18 | 1079 | 0.139822 | | 6 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.130369 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.155592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067688 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.964 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3958664143 10.7720730948 2 0.9140727026 24.8731835050 3 0.9984842667 27.1701390083 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.791937878640297 @@ 2 2 -108.273731590368342 @@ 2 3 -108.189320026235123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0846 % Double Excitation Contribution (+/-): 0.9893 % / 2.9260 % ||T1||/||T2|| : 4.9538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.973718 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 2 2 | 4 7 | (-) 844 | -0.055783 | | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.071637 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.070735 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.091134 | | 2 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.054932 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196046 Printed all double excitations greater than 0.039574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6371 % Double Excitation Contribution (+/-): 3.7450 % / 10.6179 % ||T1||/||T2|| : 2.4418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | -0.880748 | | 6 5 | 1 2 | 16 | | 0.205695 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.238333 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.175863 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.176740 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.185081 Printed all double excitations greater than 0.075797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1701 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0109 % Double Excitation Contribution (+/-): 0.7431 % / 2.2461 % ||T1||/||T2|| : 5.6969 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 7 | | -0.973951 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.067932 | | 5 5 2 1 | 4 6 1 3 | 13 18 | (-) 1073 | -0.039039 | | 2 5 5 1 | 1 6 2 3 | 19 18 | (-) 1079 | -0.052764 | | 6 6 1 2 | 2 1 1 1 | 2 19 | (+) 1082 | 0.052919 | | 6 6 1 2 | 2 1 1 1 | 2 19 | (-) 1082 | -0.057328 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.039286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034578 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.961 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4718480714 12.8396391605 2 0.9439027770 25.6849011214 3 1.0244678696 27.8771888113 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.715956221484944 @@ 3 2 -108.243901515933644 @@ 3 3 -108.163336423289550 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 12.8396 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5136 % Double Excitation Contribution : 18.4864 % ||T1||/||T2|| : 2.0999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.892752 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.111150 | | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.149340 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.203144 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.247407 | | 3 5 5 1 | 1 5 1 2 | 17 11 | 937 | 0.116777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.180570 Printed all double excitations greater than 0.085992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 25.6849 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.9765 % Double Excitation Contribution : 26.0235 % ||T1||/||T2|| : 1.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.811418 | | 7 5 | 1 2 | 16 | | 0.274508 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.292694 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.319248 | | 3 5 5 1 | 2 1 2 3 | 20 13 | 980 | 0.117054 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9670 Printed all single excitations greater than 0.172019 Printed all double excitations greater than 0.102027 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.8772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5466 % Double Excitation Contribution : 11.4534 % ||T1||/||T2|| : 2.7805 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | -0.932150 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.080876 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | 0.074201 | | 7 6 1 2 | 1 2 3 1 | 7 20 | 1107 | 0.088156 | | 5 6 3 2 | 3 2 1 1 | 13 20 | 1113 | 0.130369 | | 5 6 3 2 | 6 2 1 1 | 16 20 | 1116 | 0.139820 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.155588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.188198 Printed all double excitations greater than 0.067686 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no.*** 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 0.3958665802 10.7720776109 2 0.9140731570 24.8731958708 3 0.9984856425 27.1701764468 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.791937712674482 @@ 3 2 -108.273731135931428 @@ 3 3 -108.189318650395492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7721 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0847 % Double Excitation Contribution (+/-): 0.9893 % / 2.9260 % ||T1||/||T2|| : 4.9538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.973718 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 1 2 | 1 7 | (-) 841 | -0.055783 | | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.091134 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.071637 | | 3 5 5 1 | 1 5 1 2 | 17 11 | (-) 937 | -0.054933 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.070735 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.196046 Printed all double excitations greater than 0.039574 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 24.8732 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6372 % Double Excitation Contribution (+/-): 3.7450 % / 10.6178 % ||T1||/||T2|| : 2.4418 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | 0.880746 | | 7 5 | 1 2 | 16 | | -0.205700 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.176739 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.238335 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.175862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9680 Printed all single excitations greater than 0.185081 Printed all double excitations greater than 0.075797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 27.1702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0111 % Double Excitation Contribution (+/-): 0.7431 % / 2.2458 % ||T1||/||T2|| : 5.6971 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 8 | | 0.973951 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.067923 | | 7 6 1 2 | 1 2 3 1 | 7 20 | (-) 1107 | 0.039043 | | 5 6 3 2 | 3 2 1 1 | 13 20 | (-) 1113 | 0.057325 | | 5 6 3 2 | 6 2 1 1 | 16 20 | (-) 1116 | 0.052761 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.039295 | | 4 5 5 2 | 1 3 1 1 | 10 12 | (+) 1531 | 0.052915 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.196988 Printed all double excitations greater than 0.034577 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.8709198458 23.6989345399 2 0.8786531382 23.9093681309 3 0.9580391125 26.0695703795 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.316884447128814 @@ 4 2 -108.309151154717398 @@ 4 3 -108.229765180377939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.6989 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 28.2864 % Double Excitation Contribution : 71.7136 % ||T1||/||T2|| : 0.6280 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.372864 | | 3 2 | 1 1 | 4 | | 0.372878 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.443070 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.385515 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.443056 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.385500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.106370 Printed all double excitations greater than 0.169368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6240 % Double Excitation Contribution : 72.3760 % ||T1||/||T2|| : 0.6178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.368524 | | 3 2 | 1 1 | 4 | | -0.368513 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.417922 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | -0.417923 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.417936 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.417935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.105117 Printed all double excitations greater than 0.170148 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0696 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0004 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.463074 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.527459 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.470447 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.534817 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. 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 0.8775639973 23.8797310998 2 0.8784507116 23.9038598218 3 0.9580383281 26.0695490333 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.310240295603165 @@ 4 2 -108.309353581358195 @@ 4 3 -108.229765964836730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 23.8797 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.1897 % Double Excitation Contribution (+/-): 0.5848 % / 39.2255 % ||T1||/||T2|| : 1.2296 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.544085 | | 3 2 | 1 1 | 4 | | -0.543947 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.349571 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.258739 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.349649 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.258805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.155164 Printed all double excitations greater than 0.126191 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 23.9039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.7954 % Double Excitation Contribution (+/-): 0.6067 % / 35.5978 % ||T1||/||T2|| : 1.3274 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.560583 | | 3 2 | 1 1 | 4 | | 0.560679 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.315252 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.268149 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.315190 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | -0.268103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.159744 Printed all double excitations greater than 0.120340 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 26.0695 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0003 % Double Excitation Contribution (+/-): 0.0000 % / 99.9997 % ||T1||/||T2|| : 0.0018 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.000678 | | 2 3 | 2 1 | 7 | | 0.001063 | | 3 2 | 1 1 | 4 | | -0.000677 | | 3 2 | 2 1 | 5 | | -0.001061 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.426879 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.563435 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.427170 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.563771 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.000356 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2777302890 7.5574256007 2 0.3772975292 10.2667880296 3 0.5856223324 15.9355942887 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.910074003919036 @@ 5 2 -108.810506763679911 @@ 5 3 -108.602181960525954 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.5574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4694 % Double Excitation Contribution : 2.5306 % ||T1||/||T2|| : 6.2062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.695602 | | 7 3 | 1 1 | 22 | | -0.695602 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.043148 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.037196 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.037196 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.043148 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.045758 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.045758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031816 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2668 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5707 % Double Excitation Contribution : 3.4293 % ||T1||/||T2|| : 5.3066 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.625198 | | 6 2 | 1 1 | 19 | | -0.529036 | | 7 3 | 1 1 | 22 | | -0.529036 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.058464 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.063692 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.063692 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.037097 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.037097 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196541 Printed all double excitations greater than 0.037037 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.9356 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5266 % Double Excitation Contribution : 6.4734 % ||T1||/||T2|| : 3.8010 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 | | 0.224998 | | 5 1 | 1 3 | 13 | | 0.811218 | | 6 2 | 1 1 | 19 | | 0.315276 | | 7 3 | 1 1 | 22 | | 0.315276 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.108919 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.112395 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.112395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9719 Printed all single excitations greater than 0.193418 Printed all double excitations greater than 0.050886 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 19 Start vector guessed from diagonal ... selected element no. 22 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1531356253 4.1670323350 2 0.2030753659 5.5259618055 3 0.4015010021 10.9253980281 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.034668667665798 @@ 5 2 -108.984728927004937 @@ 5 3 -108.786303290846831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1670 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4489 % Double Excitation Contribution (+/-): 0.1963 % / 0.3548 % ||T1||/||T2|| : 13.4329 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697427 | | 7 3 | 1 1 | 22 | | 0.697427 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.016591 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.016144 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.016591 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.016144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199448 Printed all double excitations greater than 0.014848 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5260 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4205 % Double Excitation Contribution (+/-): 0.1469 % / 0.4325 % ||T1||/||T2|| : 13.0987 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.700856 | | 7 3 | 1 1 | 22 | | -0.700856 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.017005 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.018089 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.018089 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | -0.017005 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199420 Printed all double excitations greater than 0.015224 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.6336 % Double Excitation Contribution (+/-): 0.4572 % / 0.9092 % ||T1||/||T2|| : 8.4963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.980037 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.045496 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.045496 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (+) 1232 | -0.037354 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (+) 1610 | -0.037354 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.198629 Printed all double excitations greater than 0.023378 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417048332 6.5771230829 2 0.4855433988 13.2123079744 3 0.7406235436 20.1533917986 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.946099459672283 @@ 6 2 -108.702260894154236 @@ 6 3 -108.447180749366453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2793 % Double Excitation Contribution : 5.7207 % ||T1||/||T2|| : 4.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.964705 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | 329 | 0.048385 | | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.088665 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.129094 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.107336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194195 Printed all double excitations greater than 0.047836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6492 % Double Excitation Contribution : 2.3508 % ||T1||/||T2|| : 6.4451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.978095 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.034666 | | 1 1 5 2 | 4 4 1 1 | 28 10 | 334 | 0.041811 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.039627 | | 5 4 1 3 | 2 1 3 1 | 14 12 | 388 | 0.035683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2370 % Double Excitation Contribution : 17.7630 % ||T1||/||T2|| : 2.1517 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 | | 0.876388 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.093587 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.293003 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.199521 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.096966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.181369 Printed all double excitations greater than 0.084292 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030259317 5.5246166326 2 0.4348236249 11.8321527208 3 0.7173360381 19.5197065401 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.984778361198707 @@ 6 2 -108.752980668017912 @@ 6 3 -108.470468254831218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4507 % Double Excitation Contribution (+/-): 0.4921 % / 1.0571 % ||T1||/||T2|| : 7.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.983697 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.027631 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.032666 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.029859 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.041203 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.052637 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.041301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3500 % Double Excitation Contribution (+/-): 0.1474 % / 0.5026 % ||T1||/||T2|| : 12.3627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.980460 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.017740 | | 5 4 1 3 | 2 1 3 1 | 14 12 | (-) 388 | 0.017608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8276 % Double Excitation Contribution (+/-): 0.5391 % / 2.6333 % ||T1||/||T2|| : 5.5247 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 | | 0.956789 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.051904 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.049610 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.101047 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.049682 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.048128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035622 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2417048332 6.5771230829 2 0.4855433988 13.2123079744 3 0.7406235436 20.1533917986 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.946099459672283 @@ 7 2 -108.702260894154236 @@ 7 3 -108.447180749366453 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.2793 % Double Excitation Contribution : 5.7207 % ||T1||/||T2|| : 4.0596 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.964705 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.088665 | | 5 1 1 3 | 3 5 2 1 | 9 12 | 383 | 0.048385 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.129094 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.107336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.194195 Printed all double excitations greater than 0.047836 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6492 % Double Excitation Contribution : 2.3508 % ||T1||/||T2|| : 6.4451 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.978095 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.034666 | | 5 1 1 3 | 3 5 3 1 | 15 12 | 389 | 0.041811 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.039627 | | 1 1 5 3 | 5 3 1 1 | 29 10 | 335 | 0.035683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.197635 Printed all double excitations greater than 0.030665 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.1534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2370 % Double Excitation Contribution : 17.7630 % ||T1||/||T2|| : 2.1517 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 | | 0.876388 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.093587 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.293003 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.199521 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.096966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.181369 Printed all double excitations greater than 0.084292 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 Start vector guessed from diagonal ... selected element no. 4 SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030259317 5.5246166326 2 0.4348236249 11.8321527208 3 0.7173360381 19.5197065401 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.984778361198707 @@ 7 2 -108.752980668017912 @@ 7 3 -108.470468254831218 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5246 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4507 % Double Excitation Contribution (+/-): 0.4921 % / 1.0571 % ||T1||/||T2|| : 7.9716 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.983697 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.032666 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.029859 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.027631 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.041203 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.041301 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.052637 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9882 Printed all single excitations greater than 0.198445 Printed all double excitations greater than 0.024894 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3500 % Double Excitation Contribution (+/-): 0.1474 % / 0.5026 % ||T1||/||T2|| : 12.3627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.980460 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.017740 | | 1 1 5 3 | 5 3 1 1 | 29 10 | (-) 335 | 0.017608 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.199349 Printed all double excitations greater than 0.016125 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.5197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8276 % Double Excitation Contribution (+/-): 0.5391 % / 2.6333 % ||T1||/||T2|| : 5.5247 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 | | 0.956789 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.051904 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.049610 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.049682 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.101047 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.048128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.196802 Printed all double excitations greater than 0.035622 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2480481255 6.7497328462 2 0.2777302526 7.5574246100 3 1.1237237904 30.5780798062 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.939756167395089 @@ 8 2 -108.910074040329434 @@ 8 3 -108.064080502529251 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0253 % Double Excitation Contribution : 1.9747 % ||T1||/||T2|| : 7.0456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.697049 | | 7 2 | 1 1 | 4 | | -0.697048 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.036968 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.035519 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.035519 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.036968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 Printed all single excitations greater than 0.198015 Printed all double excitations greater than 0.028105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4694 % Double Excitation Contribution : 2.5306 % ||T1||/||T2|| : 6.2061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.695602 | | 7 2 | 1 1 | 4 | | 0.695601 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | 0.034404 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.039733 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.039733 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.034404 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.045758 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.045758 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.197453 Printed all double excitations greater than 0.031816 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.5781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.0924 % Double Excitation Contribution : 10.9076 % ||T1||/||T2|| : 2.8580 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.664264 | | 7 2 | 2 1 | 5 | | 0.664244 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.113757 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | -0.132646 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.132643 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | -0.113761 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.070946 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | -0.070947 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.188777 Printed all double excitations greater than 0.066053 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 4 Start vector guessed from diagonal ... selected element no.441 SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2030671088 5.5257371166 2 0.2425531347 6.6002065385 3 1.1172189350 30.4010736866 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.984737184167628 @@ 8 2 -108.945251158262252 @@ 8 3 -108.070585357930739 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.5257 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4202 % Double Excitation Contribution (+/-): 0.1470 % / 0.4327 % ||T1||/||T2|| : 13.0950 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700855 | | 7 2 | 1 1 | 4 | | 0.700855 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | 0.016235 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.018875 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.018875 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | 0.016235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9918 Printed all single excitations greater than 0.199419 Printed all double excitations greater than 0.015229 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2172 % Double Excitation Contribution (+/-): 0.1758 % / 0.6071 % ||T1||/||T2|| : 11.2579 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701186 | | 7 2 | 1 1 | 4 | | -0.701186 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.021250 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.021250 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.022630 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.022630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9926 Printed all single excitations greater than 0.199216 Printed all double excitations greater than 0.017696 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 30.4011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1323 % Double Excitation Contribution (+/-): 0.5538 % / 2.3139 % ||T1||/||T2|| : 5.8199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 2 1 | 8 | | 0.692418 | | 7 2 | 2 1 | 5 | | 0.692418 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | (-) 166 | -0.051444 | | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | -0.061125 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.061125 | | 1 2 5 3 | 1 1 1 1 | 25 6 | (-) 195 | -0.051444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197111 Printed all double excitations greater than 0.033869 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.1878042929193100 Iter. 1: Coupled cluster CCSD energy : -108.9836207404407418 Iter. 2: Coupled cluster CCSD energy : -109.0600158101694035 Iter. 3: Coupled cluster CCSD energy : -109.0666770228380784 Iter. 4: Coupled cluster CCSD energy : -109.0749759260953198 Iter. 5: Coupled cluster CCSD energy : -109.0770862643838228 Iter. 6: Coupled cluster CCSD energy : -109.0776252557052288 Iter. 7: Coupled cluster CCSD energy : -109.0778015395129188 Iter. 8: Coupled cluster CCSD energy : -109.0778290110129518 Iter. 9: Coupled cluster CCSD energy : -109.0778209742587848 Iter. 10: Coupled cluster CCSD energy : -109.0778242060288505 Iter. 11: Coupled cluster CCSD energy : -109.0778203693049022 Iter. 12: Coupled cluster CCSD energy : -109.0778207668889479 Iter. 13: Coupled cluster CCSD energy : -109.0778203189922380 Iter. 14: Coupled cluster CCSD energy : -109.0778201487748476 Iter. 15: Coupled cluster CCSD energy : -109.0778200177418853 Iter. 16: Coupled cluster CCSD energy : -109.0778200050970241 Iter. 17: Coupled cluster CCSD energy : -109.0778200032832501 CCSD energy converged to within 0.10D-07 is -109.077820003283 Final 2-norm of the CC vector function: 1.62735452D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6499349191 Total RSTAR energy: -109.1878042929 Total CCSD energy: -109.0778200033 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2977778792 8.1029482809 2 0.3647111824 9.9242961087 3 0.4414342059 12.0120357803 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.780042124054702 @@ 1 2 -108.713108820931026 @@ 1 3 -108.636385797377898 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1029 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5469 % Double Excitation Contribution : 99.4531 % ||T1||/||T2|| : 0.0742 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.046386 | | 3 3 | 1 1 | 18 | | -0.046385 | | 5 5 | 1 2 | 26 | | 0.027633 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.397540 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.397539 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.763767 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.014791 Printed all double excitations greater than 0.199452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285325 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.570651 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285325 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285324 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.570650 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9884 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 : 12.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0868 % Double Excitation Contribution : 99.9132 % ||T1||/||T2|| : 0.0295 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.020078 | | 3 3 | 1 1 | 18 | | 0.020078 | +-----------------------------------------------------------------------------+ | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.694691 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.694690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.005892 Printed all double excitations greater than 0.199913 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector 2 6.28050613D-01 4.38602867D-03 *** CCRED WARNING **** COMPLEX VALUE. 3 6.28050613D-01-4.38602867D-03 *** CCRED WARNING **** COMPLEX VALUE. REDUCED EIGENVALUES real part: Column 1 1 0.57611399 2 0.62805061 3 0.62805061 ==== End of matrix output ==== REDUCED EIGENVALUES imaginary part: Column 1 2 0.00438603 3 -0.00438603 ==== End of matrix output ==== **WARNING CCRED: COMPLEX EIGENVALUES. SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2965863783 8.0705258912 2 0.4875230462 13.2661769211 3 0.4947849542 13.4637834910 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.781233624988730 @@ 1 2 -108.590296957093031 @@ 1 3 -108.583035049046558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0939 % Double Excitation Contribution (+/-): 0.0448 % / 99.8613 % ||T1||/||T2|| : 0.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.021218 | | 3 3 | 1 1 | 18 | | 0.021218 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.985225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.006130 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.2662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.4110 % Double Excitation Contribution (+/-): 11.6462 % / 84.9428 % ||T1||/||T2|| : 0.1879 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.126743 | | 3 3 | 1 1 | 18 | | -0.126743 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.224588 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.224588 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.872210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9454 Printed all single excitations greater than 0.036938 Printed all double excitations greater than 0.196559 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.3963 % Double Excitation Contribution (+/-): 76.5073 % / 18.0964 % ||T1||/||T2|| : 0.2388 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.080545 | | 3 3 | 1 1 | 18 | | 0.080545 | | 5 5 | 1 2 | 26 | | 0.197273 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.229609 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.284113 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.229609 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.284113 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.805268 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9835 Printed all single excitations greater than 0.046460 Printed all double excitations greater than 0.194529 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3808614460 10.3637671374 2 0.4907484730 13.3539452504 3 0.5216864349 14.1958100175 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.696958557300633 @@ 2 2 -108.587071530240209 @@ 2 3 -108.556133568372516 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6160 % Double Excitation Contribution : 72.3840 % ||T1||/||T2|| : 0.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.517628 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.643843 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.189423 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.482431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.105102 Printed all double excitations greater than 0.170158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7974 % Double Excitation Contribution : 80.2026 % ||T1||/||T2|| : 0.4968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.441038 | +-----------------------------------------------------------------------------+ | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.724876 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.414505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.088988 Printed all double excitations greater than 0.179112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9264 % Double Excitation Contribution : 49.0736 % ||T1||/||T2|| : 1.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.708646 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 1 1 1 2 | 1 7 | 841 | 0.198234 | | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | -0.371213 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.147026 | | 6 5 1 1 | 2 5 2 3 | 5 17 | 1045 | -0.221507 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.358568 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.159636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.142725 Printed all double excitations greater than 0.140105 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3640108255 9.9052384295 2 0.3721703958 10.1272716314 3 0.4347822466 11.8310267593 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.713809177775019 @@ 2 2 -108.705649607494848 @@ 2 3 -108.643037756705922 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4749 % Double Excitation Contribution (+/-): 8.7233 % / 89.8018 % ||T1||/||T2|| : 0.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.095527 | | 6 5 | 1 2 | 16 | | -0.064544 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.619615 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.287966 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.679089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.024289 Printed all double excitations greater than 0.198520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1616 % Double Excitation Contribution (+/-): 3.6701 % / 13.1683 % ||T1||/||T2|| : 2.2223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.904785 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.258958 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.186558 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.221447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.182386 Printed all double excitations greater than 0.082069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.3348 % Double Excitation Contribution (+/-): 25.9401 % / 26.7251 % ||T1||/||T2|| : 0.9480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.682567 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.501717 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.387559 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.292635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.137601 Printed all double excitations greater than 0.145142 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3808614460 10.3637671381 2 0.4907484730 13.3539452486 3 0.5216864359 14.1958100450 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.696958557273391 @@ 3 2 -108.587071530308350 @@ 3 3 -108.556133567360973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.3638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 27.6160 % Double Excitation Contribution : 72.3840 % ||T1||/||T2|| : 0.6177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.517628 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.189423 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.643843 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.482431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9752 Printed all single excitations greater than 0.105102 Printed all double excitations greater than 0.170158 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.3539 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 19.7974 % Double Excitation Contribution : 80.2026 % ||T1||/||T2|| : 0.4968 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.441038 | +-----------------------------------------------------------------------------+ | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.414486 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.724895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9443 Printed all single excitations greater than 0.088988 Printed all double excitations greater than 0.179112 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 50.9264 % Double Excitation Contribution : 49.0736 % ||T1||/||T2|| : 1.0187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.708646 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 1 1 2 2 | 4 7 | 844 | 0.198233 | | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.146998 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.371186 | | 7 6 1 2 | 2 1 1 1 | 2 19 | 1082 | -0.221502 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.159664 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | -0.358596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.142725 Printed all double excitations greater than 0.140105 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3640108253 9.9052384231 2 0.3721703960 10.1272716376 3 0.4347822467 11.8310267621 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.713809178010678 @@ 3 2 -108.705649607267375 @@ 3 3 -108.643037756602567 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4749 % Double Excitation Contribution (+/-): 8.7233 % / 89.8018 % ||T1||/||T2|| : 0.1224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.095527 | | 7 5 | 1 2 | 16 | | 0.064544 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.619616 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.287966 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.679088 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.024289 Printed all double excitations greater than 0.198520 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1273 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1616 % Double Excitation Contribution (+/-): 3.6701 % / 13.1683 % ||T1||/||T2|| : 2.2223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.904785 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.221446 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.258959 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.186558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.182386 Printed all double excitations greater than 0.082069 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.8310 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 47.3348 % Double Excitation Contribution (+/-): 25.9401 % / 26.7251 % ||T1||/||T2|| : 0.9480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.682567 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.387553 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.501717 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.292642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.137601 Printed all double excitations greater than 0.145142 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3647110894 9.9242935789 2 0.4414342089 12.0120358629 3 0.4461465303 12.1402646495 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.713108913899404 @@ 4 2 -108.636385794342544 @@ 4 3 -108.631673473000177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9243 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.495516 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.495511 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.495512 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495515 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 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 : 12.0120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0439 % Double Excitation Contribution : 99.9561 % ||T1||/||T2|| : 0.0210 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.014278 | | 3 2 | 1 1 | 4 | | -0.014278 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.520711 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.467697 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.520711 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.467698 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.004190 Printed all double excitations greater than 0.199956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6684 % Double Excitation Contribution : 98.3316 % ||T1||/||T2|| : 0.1303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.088447 | | 3 2 | 1 1 | 4 | | 0.088447 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.212729 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.435502 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.489263 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.435502 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.489263 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9586 Printed all single excitations greater than 0.025833 Printed all double excitations greater than 0.198325 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2965864383 8.0705275233 2 0.3566588970 9.7051822781 3 0.4657871222 12.6747123409 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.781233565011490 @@ 4 2 -108.721161106285635 @@ 4 3 -108.612032881133203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0939 % Double Excitation Contribution (+/-): 0.0448 % / 99.8613 % ||T1||/||T2|| : 0.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.021218 | | 3 2 | 1 1 | 4 | | 0.021218 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.493781 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.491445 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.493781 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.491445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.006129 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.7052 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.3225 % Double Excitation Contribution (+/-): 0.1058 % / 99.5717 % ||T1||/||T2|| : 0.0569 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.039577 | | 3 2 | 1 1 | 4 | | -0.039577 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.496173 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.487212 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.496173 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.487213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.011357 Printed all double excitations greater than 0.199677 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.9078 % Double Excitation Contribution (+/-): 8.2164 % / 87.8759 % ||T1||/||T2|| : 0.2017 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.134829 | | 3 2 | 1 1 | 4 | | 0.134829 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.335396 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.412820 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.414816 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.412820 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.414816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9131 Printed all single excitations greater than 0.039536 Printed all double excitations greater than 0.196053 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2153227206 5.8592292786 2 0.3435348733 9.3480594276 3 0.6470361022 17.6067479743 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.862497282712852 @@ 5 2 -108.734285129956248 @@ 5 3 -108.430783901097811 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.8592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8327 % Double Excitation Contribution : 4.1673 % ||T1||/||T2|| : 4.7955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.689023 | | 7 3 | 1 1 | 22 | | -0.689023 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.077990 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.077990 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.062958 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.042589 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062958 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.042589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040828 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.3481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9260 % Double Excitation Contribution : 4.0740 % ||T1||/||T2|| : 4.8524 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.671060 | | 6 2 | 1 1 | 19 | | -0.495190 | | 7 3 | 1 1 | 22 | | -0.495190 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.065605 | | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | -0.045359 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.049128 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.045359 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.049128 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.051174 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.051174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.195884 Printed all double excitations greater than 0.040368 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9343 % Double Excitation Contribution : 9.0657 % ||T1||/||T2|| : 3.1671 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 | | 0.290284 | | 5 1 | 1 3 | 13 | | 0.692160 | | 6 2 | 1 1 | 19 | | 0.379986 | | 7 3 | 1 1 | 22 | | 0.379986 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.111696 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.103954 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.103954 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.061849 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.107755 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | 0.061849 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.107755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.190719 Printed all double excitations greater than 0.060218 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0602730784 1.6401138943 2 0.1346177255 3.6631346494 3 0.3612033603 9.8288434144 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.017546924867233 @@ 5 2 -108.943202277808666 @@ 5 3 -108.716616643005509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5112 % Double Excitation Contribution (+/-): 0.1385 % / 0.3504 % ||T1||/||T2|| : 14.2675 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.697080 | | 7 3 | 1 1 | 22 | | 0.697080 | +-----------------------------------------------------------------------------+ | 5 1 1 1 | 1 2 1 2 | 1 7 | (-) 205 | -0.003574 | | 5 1 1 1 | 2 2 3 3 | 14 12 | (-) 388 | 0.008552 | | 5 1 1 1 | 3 2 3 3 | 15 12 | (-) 389 | -0.004634 | | 5 1 1 1 | 4 2 3 3 | 16 12 | (-) 390 | 0.008552 | | 5 1 1 1 | 5 2 3 3 | 17 12 | (-) 391 | -0.004634 | | 5 1 1 1 | 5 3 2 3 | 11 13 | (-) 419 | -0.007364 | | 5 1 1 1 | 1 3 3 3 | 13 13 | (-) 421 | -0.007364 | | 1 1 5 1 | 3 1 2 2 | 32 6 | (-) 202 | -0.006246 | | 1 1 5 1 | 4 1 2 2 | 33 6 | (-) 203 | -0.003574 | | 1 1 5 1 | 5 1 2 2 | 34 6 | (-) 204 | -0.006246 | | 1 1 5 1 | 2 3 1 2 | 26 8 | (-) 264 | 0.003155 | | 1 1 5 1 | 4 3 1 2 | 28 8 | (-) 266 | 0.003155 | | 1 2 5 2 | 4 2 1 1 | 28 17 | (+) 572 | 0.003771 | | 1 2 5 2 | 1 2 2 1 | 30 17 | (-) 574 | 0.006553 | | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | 0.005317 | | 5 3 1 3 | 5 1 3 1 | 17 18 | (-) 595 | 0.004477 | | 5 3 1 3 | 3 2 1 1 | 3 19 | (-) 615 | 0.004178 | | 5 3 1 3 | 4 2 1 1 | 4 19 | (-) 616 | 0.003945 | | 5 3 1 3 | 5 2 1 1 | 5 19 | (-) 617 | -0.003431 | | 7 3 3 3 | 1 1 1 1 | 22 18 | (-) 600 | 0.004067 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (+) 601 | -0.005635 | | 7 3 3 3 | 2 1 1 1 | 23 18 | (-) 601 | 0.005371 | | 7 3 3 3 | 1 2 1 1 | 22 19 | (+) 634 | 0.003240 | | 1 3 5 3 | 5 2 2 1 | 34 19 | (-) 646 | 0.004985 | | 5 5 1 5 | 2 2 2 1 | 8 21 | (-) 688 | 0.004477 | | 5 5 1 5 | 1 2 3 1 | 13 21 | (-) 693 | 0.004067 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (+) 694 | -0.005635 | | 5 5 1 5 | 2 2 3 1 | 14 21 | (-) 694 | 0.005371 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (+) 698 | -0.010854 | | 5 5 1 5 | 1 3 3 1 | 13 22 | (+) 727 | 0.003240 | | 5 5 1 5 | 4 3 3 1 | 16 22 | (+) 730 | -0.003518 | | 6 5 2 5 | 1 1 1 1 | 19 20 | (+) 665 | 0.003771 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (+) 667 | 0.010605 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.005317 | | 7 5 3 5 | 1 1 1 1 | 22 20 | (+) 668 | -0.005651 | | 7 5 3 5 | 2 1 1 1 | 23 20 | (-) 669 | 0.006553 | | 1 5 5 5 | 4 2 1 1 | 28 21 | (-) 708 | 0.004178 | | 1 5 5 5 | 5 2 1 1 | 29 21 | (-) 709 | 0.003945 | | 1 5 5 5 | 1 2 2 1 | 30 21 | (-) 710 | -0.003431 | | 1 5 5 5 | 1 3 1 1 | 25 22 | (-) 739 | 0.004985 | | 1 5 5 5 | 2 2 2 2 | 31 27 | (-) 915 | -0.005928 | | 1 5 5 5 | 4 2 2 2 | 33 27 | (-) 917 | -0.005928 | | 6 2 1 1 | 2 2 1 2 | 2 4 | (-) 1116 | 0.003651 | | 6 2 1 1 | 3 2 1 2 | 3 4 | (-) 1117 | 0.011240 | | 6 2 1 1 | 1 2 2 2 | 4 4 | (-) 1118 | -0.006178 | | 6 2 1 1 | 3 2 2 2 | 6 4 | (-) 1120 | -0.011240 | | 5 2 2 1 | 1 2 1 2 | 10 4 | (-) 1124 | -0.004229 | | 5 2 2 1 | 3 2 1 3 | 12 6 | (+) 1166 | -0.003301 | | 5 2 2 1 | 5 2 1 3 | 14 6 | (-) 1168 | -0.002934 | | 5 2 2 1 | 6 2 1 3 | 15 6 | (-) 1169 | 0.003297 | | 2 2 5 1 | 2 1 1 2 | 18 3 | (-) 1112 | 0.003198 | | 2 2 5 1 | 2 1 2 2 | 20 3 | (-) 1114 | -0.007474 | | 2 2 5 1 | 1 2 1 3 | 17 6 | (-) 1171 | 0.004824 | | 2 2 5 1 | 2 2 1 3 | 18 6 | (-) 1172 | -0.002931 | | 2 2 5 1 | 2 2 2 3 | 20 6 | (-) 1174 | -0.004824 | | 6 1 1 2 | 2 3 2 1 | 5 9 | (+) 1219 | 0.003776 | | 6 1 1 2 | 1 3 3 1 | 7 9 | (+) 1221 | -0.007542 | | 6 1 1 2 | 2 3 3 1 | 8 9 | (+) 1222 | 0.005696 | | 6 1 1 2 | 2 4 2 1 | 5 10 | (+) 1239 | 0.006490 | | 2 1 5 2 | 2 2 2 1 | 20 8 | (-) 1214 | 0.005122 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.013680 | | 2 1 5 2 | 1 3 2 1 | 19 9 | (-) 1233 | 0.002967 | | 6 4 1 3 | 2 1 1 1 | 2 12 | (-) 1276 | -0.003079 | | 5 4 2 3 | 3 1 1 1 | 12 12 | (-) 1286 | -0.012074 | | 6 6 1 5 | 3 3 2 1 | 6 15 | (-) 1340 | 0.012074 | | 5 6 2 5 | 1 1 1 1 | 10 13 | (-) 1304 | -0.004385 | | 5 6 2 5 | 2 2 1 2 | 11 17 | (+) 1385 | 0.003153 | | 8 6 3 5 | 1 2 1 1 | 16 14 | (-) 1330 | 0.003079 | | 2 6 5 5 | 1 2 2 1 | 19 14 | (+) 1333 | 0.007905 | | 2 6 5 5 | 2 2 2 2 | 20 17 | (-) 1394 | -0.004244 | | 2 6 5 5 | 2 3 1 2 | 18 18 | (-) 1412 | 0.003016 | | 7 3 1 1 | 1 2 1 2 | 1 4 | (-) 1475 | -0.011240 | | 7 3 1 1 | 3 2 1 2 | 3 4 | (-) 1477 | 0.003651 | | 7 3 1 1 | 1 2 2 2 | 4 4 | (-) 1478 | -0.011240 | | 7 3 1 1 | 2 2 2 2 | 5 4 | (-) 1479 | -0.006178 | | 8 3 2 1 | 1 2 1 2 | 10 4 | (-) 1484 | -0.004229 | | 5 3 3 1 | 2 2 1 3 | 12 6 | (+) 1526 | -0.003301 | | 5 3 3 1 | 4 2 1 3 | 14 6 | (-) 1528 | -0.002934 | | 5 3 3 1 | 5 2 1 3 | 15 6 | (-) 1529 | -0.004824 | | 5 3 3 1 | 6 2 1 3 | 16 6 | (-) 1530 | 0.003297 | | 3 3 5 1 | 2 1 1 2 | 18 3 | (-) 1472 | 0.003198 | | 3 3 5 1 | 2 1 2 2 | 20 3 | (-) 1474 | -0.007474 | | 3 3 5 1 | 2 2 1 3 | 18 6 | (-) 1532 | -0.004824 | | 3 3 5 1 | 1 2 2 3 | 19 6 | (-) 1533 | -0.002931 | | 7 1 1 3 | 2 2 3 1 | 8 9 | (-) 1582 | 0.003079 | | 7 1 1 3 | 3 3 1 1 | 3 10 | (+) 1597 | 0.003776 | | 7 1 1 3 | 2 3 2 1 | 5 10 | (+) 1599 | -0.007542 | | 7 1 1 3 | 3 3 2 1 | 6 10 | (+) 1600 | 0.005696 | | 7 1 1 3 | 3 4 1 1 | 3 11 | (+) 1617 | 0.006490 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.013680 | | 3 1 5 3 | 2 1 2 1 | 20 8 | (-) 1574 | 0.005122 | | 3 1 5 3 | 2 2 1 1 | 18 9 | (-) 1592 | 0.012074 | | 3 1 5 3 | 1 3 1 1 | 17 10 | (-) 1611 | 0.002967 | | 3 1 5 3 | 2 5 2 1 | 20 12 | (-) 1654 | 0.003079 | | 7 7 1 5 | 1 1 1 1 | 1 13 | (+) 1655 | -0.007905 | | 7 7 1 5 | 2 2 3 1 | 8 14 | (-) 1682 | -0.004385 | | 8 7 2 5 | 1 1 1 1 | 10 13 | (-) 1664 | 0.012074 | | 5 7 3 5 | 2 2 1 2 | 12 17 | (+) 1746 | 0.003153 | | 3 7 5 5 | 2 2 2 2 | 20 17 | (-) 1754 | -0.004244 | | 3 7 5 5 | 2 3 1 2 | 18 18 | (-) 1772 | 0.003016 | | 8 2 1 3 | 1 1 3 1 | 3 6 | (+) 1832 | -0.010605 | | 8 2 1 3 | 1 2 1 1 | 1 7 | (+) 1841 | 0.010854 | | 7 2 2 3 | 1 1 1 1 | 4 6 | (+) 1833 | 0.005651 | | 4 2 5 3 | 1 2 2 1 | 11 7 | (+) 1851 | 0.003518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.002797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4277 % Double Excitation Contribution (+/-): 0.0737 % / 0.4985 % ||T1||/||T2|| : 13.1811 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.700766 | | 7 3 | 1 1 | 22 | | -0.700766 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 3 2 2 1 | 32 17 | (-) 576 | -0.021686 | | 6 5 2 5 | 3 1 1 1 | 21 20 | (-) 667 | 0.021686 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015130 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8288 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9103 % Double Excitation Contribution (+/-): 0.1645 % / 0.9252 % ||T1||/||T2|| : 9.5272 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.977250 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.036852 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.036852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.198907 Printed all double excitations greater than 0.020878 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2090987492 5.6898664022 2 0.4209077784 11.4534832758 3 0.6224719990 16.9383247242 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.868721254087930 @@ 6 2 -108.656912224854466 @@ 6 3 -108.455348004304568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4979 % Double Excitation Contribution : 5.5021 % ||T1||/||T2|| : 4.1443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.966785 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.073404 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.133116 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.075399 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.055799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194420 Printed all double excitations greater than 0.046913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1244 % Double Excitation Contribution : 3.8756 % ||T1||/||T2|| : 4.9802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.967835 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.044826 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.071466 | | 5 1 2 1 | 6 5 1 3 | 15 15 | 907 | 0.049707 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.042886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196086 Printed all double excitations greater than 0.039373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6690 % Double Excitation Contribution : 50.3310 % ||T1||/||T2|| : 0.9934 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 | | 0.678481 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.530157 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.188521 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.366379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.140952 Printed all double excitations greater than 0.141889 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1625447861 4.4230686263 2 0.3679657889 10.0128584584 3 0.6292697150 17.1232999869 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.915275217168073 @@ 6 2 -108.709854214364569 @@ 6 3 -108.448550288272429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8745 % Double Excitation Contribution (+/-): 0.1609 % / 0.9646 % ||T1||/||T2|| : 9.3729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.986557 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.027278 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021829 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.031011 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.045181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1476 % Double Excitation Contribution (+/-): 0.0929 % / 0.7595 % ||T1||/||T2|| : 10.7853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.979428 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.021045 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.027680 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.018535 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.018849 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.4441 % Double Excitation Contribution (+/-): 2.1180 % / 29.4380 % ||T1||/||T2|| : 1.4727 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 | | 0.811226 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.265847 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.135909 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.421956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.165462 Printed all double excitations greater than 0.112349 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2090987492 5.6898664022 2 0.4209077784 11.4534832758 3 0.6224719990 16.9383247242 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.868721254087930 @@ 7 2 -108.656912224854466 @@ 7 3 -108.455348004304568 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.6899 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4979 % Double Excitation Contribution : 5.5021 % ||T1||/||T2|| : 4.1443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.966785 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.073404 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.133116 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.075399 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.055799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.194420 Printed all double excitations greater than 0.046913 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1244 % Double Excitation Contribution : 3.8756 % ||T1||/||T2|| : 4.9802 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.967835 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.044826 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.071466 | | 7 2 1 2 | 2 2 3 1 | 8 17 | 1120 | 0.049707 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.042886 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.196086 Printed all double excitations greater than 0.039373 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.9383 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 49.6690 % Double Excitation Contribution : 50.3310 % ||T1||/||T2|| : 0.9934 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 | | 0.678481 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.530157 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.188521 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.366379 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.140952 Printed all double excitations greater than 0.141889 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1625447861 4.4230686263 2 0.3679657889 10.0128584584 3 0.6292697150 17.1232999869 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.915275217168059 @@ 7 2 -108.709854214364569 @@ 7 3 -108.448550288272429 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8745 % Double Excitation Contribution (+/-): 0.1609 % / 0.9646 % ||T1||/||T2|| : 9.3729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.986557 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.021829 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.027278 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.031011 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.045181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198871 Printed all double excitations greater than 0.021218 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1476 % Double Excitation Contribution (+/-): 0.0929 % / 0.7595 % ||T1||/||T2|| : 10.7853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.979428 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.021045 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.027680 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.018535 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.018849 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.021240 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9806 Printed all single excitations greater than 0.199146 Printed all double excitations greater than 0.018465 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 68.4441 % Double Excitation Contribution (+/-): 2.1180 % / 29.4380 % ||T1||/||T2|| : 1.4727 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 | | 0.811226 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.265847 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.135909 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.421956 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.165462 Printed all double excitations greater than 0.112349 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1931274850 5.2552661966 2 0.2153227301 5.8592295387 3 0.9311253538 25.3372097497 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.884692518255051 @@ 8 2 -108.862497273153423 @@ 8 3 -108.146694649489703 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2553 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3339 % Double Excitation Contribution : 2.6661 % ||T1||/||T2|| : 6.0422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.694159 | | 7 2 | 1 1 | 4 | | -0.694159 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.038678 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.036105 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.036105 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.038678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197316 Printed all double excitations greater than 0.032656 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8592 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8326 % Double Excitation Contribution : 4.1674 % ||T1||/||T2|| : 4.7954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.689023 | | 7 2 | 1 1 | 4 | | 0.689023 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.045134 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | 0.045134 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.062954 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.042616 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.062954 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.042616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195788 Printed all double excitations greater than 0.040829 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 25.3372 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5394 % Double Excitation Contribution : 99.4606 % ||T1||/||T2|| : 0.0736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.018727 | | 7 2 | 1 1 | 4 | | 0.018723 | | 8 1 | 1 3 | 3 | | 0.067079 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.650852 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.651058 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9234 Printed all single excitations greater than 0.014689 Printed all double excitations greater than 0.199460 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1346168195 3.6631099975 2 0.1732970947 4.7156538266 3 0.7258824487 19.7522662032 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.943203183749461 @@ 8 2 -108.904522908574222 @@ 8 3 -108.351937554569417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4277 % Double Excitation Contribution (+/-): 0.0737 % / 0.4986 % ||T1||/||T2|| : 13.1809 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700766 | | 7 2 | 1 1 | 4 | | 0.700766 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.016348 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | 0.016348 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.199427 Printed all double excitations greater than 0.015130 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.7157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0235 % Double Excitation Contribution (+/-): 0.0890 % / 0.8875 % ||T1||/||T2|| : 10.0702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.700156 | | 7 2 | 1 1 | 4 | | -0.700156 | +-----------------------------------------------------------------------------+ | 1 3 5 2 | 3 2 2 1 | 32 5 | (-) 168 | 0.020478 | | 7 2 3 3 | 2 1 1 1 | 23 6 | (-) 193 | -0.020478 | | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.031133 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.020842 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.031133 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.020842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9920 Printed all single excitations greater than 0.199021 Printed all double excitations greater than 0.019763 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.7523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4738 % Double Excitation Contribution (+/-): 0.4262 % / 98.1000 % ||T1||/||T2|| : 0.1223 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.042280 | | 8 1 | 1 3 | 3 | | -0.112170 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.687808 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.687808 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.024280 Printed all double excitations greater than 0.198521 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 31 Number of t2 amplitudes : 1964 Total number of amplitudes in ccsd : 1995 Iter. 1: Coupled cluster RSTAR energy : -109.0778200032832501 Iter. 1: Coupled cluster CC3 energy : -109.1262900211739151 Iter. 2: Coupled cluster CC3 energy : -109.1117314273575829 Iter. 3: Coupled cluster CC3 energy : -109.1134119500884765 Iter. 4: Coupled cluster CC3 energy : -109.1143018634516721 Iter. 5: Coupled cluster CC3 energy : -109.1146987803347059 Iter. 6: Coupled cluster CC3 energy : -109.1149485586891217 Iter. 7: Coupled cluster CC3 energy : -109.1150481024157131 Iter. 8: Coupled cluster CC3 energy : -109.1150602996424936 Iter. 9: Coupled cluster CC3 energy : -109.1150606548820434 Iter. 10: Coupled cluster CC3 energy : -109.1150604041769014 Iter. 11: Coupled cluster CC3 energy : -109.1150607158904222 Iter. 12: Coupled cluster CC3 energy : -109.1150606694349392 Iter. 13: Coupled cluster CC3 energy : -109.1150607347813661 Iter. 14: Coupled cluster CC3 energy : -109.1150607509844832 Iter. 15: Coupled cluster CC3 energy : -109.1150607627327105 Iter. 16: Coupled cluster CC3 energy : -109.1150607723318018 CC3 energy converged to within 0.10D-07 is -109.115060772332 Final 2-norm of the CC vector function: 2.00727191D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -108.6499349191 Total RSTAR energy: -109.0778200033 Total CC3 energy: -109.1150607723 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1995 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.441434 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2410170653 6.5584079663 2 0.3181588835 8.6575436198 3 0.3773879166 10.2692475936 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.874043706984239 @@ 1 2 -108.796901888793641 @@ 1 3 -108.737672855776310 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4007 % Double Excitation Contribution : 99.5993 % ||T1||/||T2|| : 0.0634 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.041469 | | 3 3 | 1 1 | 18 | | -0.041469 | | 5 5 | 1 2 | 26 | | 0.012735 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.398655 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.398655 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.758279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.012660 Printed all double excitations greater than 0.199599 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285201 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.570402 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285201 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285201 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.570401 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285201 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 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 : 10.2692 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1847 % Double Excitation Contribution : 99.8153 % ||T1||/||T2|| : 0.0430 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.028414 | | 2 2 | 2 1 | 17 | | -0.008607 | | 3 3 | 1 1 | 18 | | -0.028414 | | 3 3 | 2 1 | 19 | | 0.008607 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.280836 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.280836 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.599681 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.599681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9374 Printed all single excitations greater than 0.008595 Printed all double excitations greater than 0.199815 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= 0.377388 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242732 6.605078 2 0.319688 8.699159 3 0.379638 10.330465 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= 0.379638 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.242674 6.603491 2 0.319635 8.697724 3 0.379562 10.328404 Converged root to diff. 0.000076 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.735498907758029 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6035 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4056 % Double Excitation Contribution : 99.5944 % ||T1||/||T2|| : 0.0638 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.041687 | | 3 3 | 1 1 | 18 | | -0.041687 | | 5 5 | 1 2 | 26 | | 0.013231 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.398695 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.398695 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.758253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9468 Printed all single excitations greater than 0.012738 Printed all double excitations greater than 0.199594 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285210 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.570404 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285210 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285205 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.570394 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 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 : 10.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1834 % Double Excitation Contribution : 99.8166 % ||T1||/||T2|| : 0.0429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.028364 | | 3 3 | 1 1 | 18 | | -0.028364 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.277646 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.277646 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.603070 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | 0.603070 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9398 Printed all single excitations greater than 0.008566 Printed all double excitations greater than 0.199816 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= 0.319635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244232 6.645885 2 0.321012 8.735176 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= 0.321012 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244197 6.644951 2 0.320981 8.734331 Converged root to diff. 0.000031 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.794080011929225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4100 % Double Excitation Contribution : 99.5900 % ||T1||/||T2|| : 0.0642 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.041871 | | 3 3 | 1 1 | 18 | | -0.041871 | | 5 5 | 1 2 | 26 | | 0.013696 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.398751 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.398751 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.758213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.012807 Printed all double excitations greater than 0.199590 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | 0.285213 | | 7 6 3 2 | 1 1 1 1 | 22 19 | 1133 | -0.570408 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | 0.285213 | | 7 7 2 2 | 1 1 1 1 | 4 4 | 1908 | -0.285207 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.570398 | | 6 6 3 3 | 1 1 1 1 | 7 7 | 1926 | -0.285207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 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= 0.244197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246104 6.696828 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.246104 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.246059 6.695596 Converged root to diff. 0.000045 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.869002126228906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.4155 % Double Excitation Contribution : 99.5845 % ||T1||/||T2|| : 0.0646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.042096 | | 3 3 | 1 1 | 18 | | -0.042096 | | 5 5 | 1 2 | 26 | | 0.014263 | +-----------------------------------------------------------------------------+ | 6 6 2 2 | 1 1 1 1 | 19 19 | 1073 | -0.398823 | | 7 7 3 3 | 1 1 1 1 | 22 22 | 1136 | -0.398823 | | 6 7 3 2 | 1 1 1 1 | 7 4 | 1923 | -0.758165 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9469 Printed all single excitations greater than 0.012891 Printed all double excitations greater than 0.199584 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3959 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.494785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2422376928 6.5916229300 2 0.4178716958 11.3708672644 3 0.4211928580 11.4612406853 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -108.872823079492719 @@ 1 2 -108.697189076550387 @@ 1 3 -108.693867914340558 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.5916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0947 % Double Excitation Contribution (+/-): 0.0449 % / 99.8604 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.021433 | | 3 3 | 1 1 | 18 | | 0.021433 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984466 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006154 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.3709 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.4783 % Double Excitation Contribution (+/-): 12.3956 % / 86.1261 % ||T1||/||T2|| : 0.1225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.082074 | | 2 2 | 2 1 | 17 | | -0.024978 | | 3 3 | 1 1 | 18 | | -0.082074 | | 3 3 | 2 1 | 19 | | 0.024978 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.235105 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.235105 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.877530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9462 Printed all single excitations greater than 0.024317 Printed all double excitations greater than 0.198516 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4612 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1333 % Double Excitation Contribution (+/-): 76.1316 % / 20.7351 % ||T1||/||T2|| : 0.1799 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.035446 | | 3 3 | 1 1 | 18 | | 0.035446 | | 5 5 | 1 2 | 26 | | 0.166069 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.240708 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.300527 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.240708 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.300527 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.795398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.035402 Printed all double excitations greater than 0.196842 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= 0.421193 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244227 6.645748 2 0.420481 11.441863 3 0.424011 11.537928 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= 0.424011 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244152 6.643716 2 0.420384 11.439218 3 0.423906 11.535078 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= 0.423906 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244155 6.643792 2 0.420387 11.439311 3 0.423910 11.535179 Converged root to diff. -0.000004 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -108.691150746321028 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0947 % Double Excitation Contribution (+/-): 0.0449 % / 99.8604 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.021433 | | 3 3 | 1 1 | 18 | | 0.021433 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006154 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4393 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5339 % Double Excitation Contribution (+/-): 12.3647 % / 86.1014 % ||T1||/||T2|| : 0.1248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.083700 | | 2 2 | 2 1 | 17 | | -0.025140 | | 3 3 | 1 1 | 18 | | -0.083700 | | 3 3 | 2 1 | 19 | | 0.025140 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.234696 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.234696 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.877474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.024771 Printed all double excitations greater than 0.198460 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5352 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.1933 % Double Excitation Contribution (+/-): 76.1103 % / 20.6964 % ||T1||/||T2|| : 0.1816 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.036853 | | 3 3 | 1 1 | 18 | | 0.036853 | | 5 5 | 1 2 | 26 | | 0.167196 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.240519 | | 6 5 2 1 | 1 1 1 3 | 19 13 | (-) 1067 | 0.300316 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | -0.240519 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (-) 1127 | 0.300316 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (+) 1133 | 0.795418 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.035740 Printed all double excitations greater than 0.196781 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= 0.420387 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244248 6.646328 2 0.420508 11.442612 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= 0.420508 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244245 6.646241 2 0.420504 11.442504 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -108.694556460840616 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6462 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0947 % Double Excitation Contribution (+/-): 0.0449 % / 99.8604 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.021435 | | 3 3 | 1 1 | 18 | | 0.021435 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984476 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.006155 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4425 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5359 % Double Excitation Contribution (+/-): 12.3654 % / 86.0987 % ||T1||/||T2|| : 0.1249 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | 0.083753 | | 2 2 | 2 1 | 17 | | -0.025152 | | 3 3 | 1 1 | 18 | | -0.083753 | | 3 3 | 2 1 | 19 | | 0.025152 | +-----------------------------------------------------------------------------+ | 6 5 2 1 | 1 1 1 3 | 19 13 | (+) 1067 | -0.234701 | | 7 5 3 1 | 1 1 1 3 | 22 13 | (+) 1127 | 0.234701 | | 7 6 3 2 | 1 1 1 1 | 22 19 | (-) 1133 | 0.877458 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.024786 Printed all double excitations greater than 0.198458 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.244245 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248622 6.765349 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248622 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248519 6.762542 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248519 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248521 6.762608 Converged root to diff. -0.000002 for root 1 in 4 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -108.866539475979053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0948 % Double Excitation Contribution (+/-): 0.0447 % / 99.8604 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 16 | | -0.021446 | | 3 3 | 1 1 | 18 | | 0.021446 | +-----------------------------------------------------------------------------+ | 6 7 3 2 | 1 1 1 1 | 7 4 | (-) 1923 | -0.984501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006159 Printed all double excitations greater than 0.199905 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.521686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3091636283 8.4127702737 2 0.3723705050 10.1327168796 3 0.4185008523 11.3879874848 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.805897144020918 @@ 2 2 -108.742690267346219 @@ 2 3 -108.696559920007118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7926 % Double Excitation Contribution : 88.2074 % ||T1||/||T2|| : 0.3656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.335664 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.692964 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.213284 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.561132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.068681 Printed all double excitations greater than 0.187838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0166 % Double Excitation Contribution : 99.9834 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.009110 | | 4 3 | 1 1 | 12 | | 0.009110 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493656 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493652 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493653 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.002577 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5719 % Double Excitation Contribution : 97.4281 % ||T1||/||T2|| : 0.1625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.155474 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.398827 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.830219 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.263616 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.032074 Printed all double excitations greater than 0.197411 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= 0.418501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313278 8.524726 2 0.376428 10.243129 3 0.422570 11.498708 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= 0.422570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313125 8.520567 2 0.376275 10.238955 3 0.422417 11.494551 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= 0.422417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313131 8.520733 2 0.376280 10.239112 3 0.422423 11.494706 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.692638095534832 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2774 % Double Excitation Contribution : 87.7226 % ||T1||/||T2|| : 0.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.342659 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.691625 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.212340 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.559086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.070078 Printed all double excitations greater than 0.187321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0167 % Double Excitation Contribution : 99.9833 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.009130 | | 4 3 | 1 1 | 12 | | 0.009130 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493523 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493523 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493523 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.002582 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8203 % Double Excitation Contribution : 97.1797 % ||T1||/||T2|| : 0.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.163165 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.393722 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.829612 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.267606 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.033587 Printed all double excitations greater than 0.197160 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= 0.376280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314843 8.567326 2 0.377987 10.285550 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= 0.377987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314784 8.565720 2 0.377925 10.283859 Converged root to diff. 0.000062 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.737135911600092 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4768 % Double Excitation Contribution : 87.5232 % ||T1||/||T2|| : 0.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.345492 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.691049 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211972 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.558257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.070645 Printed all double excitations greater than 0.187108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0167 % Double Excitation Contribution : 99.9833 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | 0.009144 | | 4 3 | 1 1 | 12 | | 0.009144 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493469 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493469 | | 8 7 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.493469 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | -0.493469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.002586 Printed all double excitations greater than 0.199983 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317030 8.626829 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316953 8.624723 Converged root to diff. 0.000077 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.798108041728511 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7501 % Double Excitation Contribution : 87.2499 % ||T1||/||T2|| : 0.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.349339 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.690367 | | 6 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.211469 | | 7 5 2 3 | 3 2 1 1 | 6 12 | 1527 | 0.556994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.071415 Printed all double excitations greater than 0.186815 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.434782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2856482409 7.7728840311 2 0.3187759605 8.6743351367 3 0.3892842196 10.5929624664 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -108.829412531465522 @@ 2 2 -108.796284811880369 @@ 2 3 -108.725776552731460 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2551 % Double Excitation Contribution (+/-): 8.2949 % / 89.4501 % ||T1||/||T2|| : 0.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.085351 | | 6 5 | 1 2 | 16 | | -0.118525 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.624628 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.280112 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.673119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.030034 Printed all double excitations greater than 0.197732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1496 % Double Excitation Contribution (+/-): 22.2591 % / 40.5913 % ||T1||/||T2|| : 0.7688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.604970 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.191524 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.465864 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.509351 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.302163 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.121901 Printed all double excitations greater than 0.158557 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.5930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 43.2459 % Double Excitation Contribution (+/-): 4.1647 % / 52.5894 % ||T1||/||T2|| : 0.8729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.651548 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.355908 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | 0.198068 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.165824 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | 0.585144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.131523 Printed all double excitations greater than 0.150671 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= 0.389284 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.287463 7.822262 2 0.320713 8.727046 3 0.347551 9.457348 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= 0.347551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289064 7.865826 2 0.322408 8.773166 3 0.349150 9.500849 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= 0.349150 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289003 7.864159 2 0.322366 8.772018 3 0.349089 9.499204 Converged root to diff. 0.000060 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -108.765971447696899 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1452 % Double Excitation Contribution (+/-): 8.2797 % / 89.5750 % ||T1||/||T2|| : 0.1481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.085946 | | 6 5 | 1 2 | 16 | | -0.113345 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.624926 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.279902 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.673774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.029293 Printed all double excitations greater than 0.197843 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7720 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0830 % Double Excitation Contribution (+/-): 21.4464 % / 39.4706 % ||T1||/||T2|| : 0.8010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.620523 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.193065 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.457215 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.502429 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.294488 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.125033 Printed all double excitations greater than 0.156099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1135 % Double Excitation Contribution (+/-): 0.1043 % / 99.7822 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 3 1 | 9 | | -0.023824 | | 4 3 | 1 1 | 12 | | -0.023824 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.494161 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.494162 | | 8 7 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494163 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.494162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006738 Printed all double excitations greater than 0.199886 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= 0.322366 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290003 7.891384 2 0.323392 8.799943 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= 0.323392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289965 7.890340 2 0.323362 8.799114 Converged root to diff. 0.000030 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -108.791699260678413 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1130 % Double Excitation Contribution (+/-): 8.2823 % / 89.6047 % ||T1||/||T2|| : 0.1469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.086112 | | 6 5 | 1 2 | 16 | | -0.111785 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.625076 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.279960 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.673850 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.029072 Printed all double excitations greater than 0.197876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7991 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6261 % Double Excitation Contribution (+/-): 21.2186 % / 39.1553 % ||T1||/||T2|| : 0.8102 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 5 | 1 2 | 16 | | 0.624822 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.193519 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.454761 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.500437 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | -0.292315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.125899 Printed all double excitations greater than 0.155401 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291182 7.923460 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291137 7.922253 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -108.823923320675718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0771 % Double Excitation Contribution (+/-): 8.2810 % / 89.6419 % ||T1||/||T2|| : 0.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 3 | 5 | | 0.086312 | | 6 5 | 1 2 | 16 | | -0.110008 | +-----------------------------------------------------------------------------+ | 6 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.625214 | | 6 5 1 1 | 3 6 2 2 | 6 12 | (+) 946 | -0.279953 | | 7 5 2 3 | 3 2 1 1 | 6 12 | (-) 1527 | 0.673997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.028824 Printed all double excitations greater than 0.197912 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1638 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.521686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3091633446 8.4127625542 2 0.3723705115 10.1327170565 3 0.4185009781 11.3879909077 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.805897427709553 @@ 3 2 -108.742690260846118 @@ 3 3 -108.696559794218572 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.4128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 11.7926 % Double Excitation Contribution : 88.2074 % ||T1||/||T2|| : 0.3656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.335663 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.213283 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.692964 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.561133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.068681 Printed all double excitations greater than 0.187838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.1327 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0166 % Double Excitation Contribution : 99.9834 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.009110 | | 4 2 | 1 1 | 7 | | -0.009110 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493657 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493649 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493655 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.002577 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.3880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5715 % Double Excitation Contribution : 97.4285 % ||T1||/||T2|| : 0.1625 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.155462 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.398819 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.263618 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.830223 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.032072 Printed all double excitations greater than 0.197412 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= 0.418501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313278 8.524726 2 0.376428 10.243129 3 0.422570 11.498707 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= 0.422570 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313125 8.520567 2 0.376275 10.238955 3 0.422417 11.494551 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= 0.422417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.313131 8.520733 2 0.376280 10.239112 3 0.422423 11.494706 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -108.692638099610335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2775 % Double Excitation Contribution : 87.7225 % ||T1||/||T2|| : 0.3741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.342660 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.212341 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.691625 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.559086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.070078 Printed all double excitations greater than 0.187321 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2391 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0167 % Double Excitation Contribution : 99.9833 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.009130 | | 4 2 | 1 1 | 7 | | -0.009130 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493523 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493523 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493523 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.002582 Printed all double excitations greater than 0.199983 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8203 % Double Excitation Contribution : 97.1797 % ||T1||/||T2|| : 0.1704 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.163166 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.393723 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | -0.267606 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.829612 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.033588 Printed all double excitations greater than 0.197160 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= 0.376280 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314843 8.567326 2 0.377987 10.285551 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= 0.377987 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.314784 8.565720 2 0.377925 10.283859 Converged root to diff. 0.000062 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.737135899156314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.5657 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.4768 % Double Excitation Contribution : 87.5232 % ||T1||/||T2|| : 0.3776 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.345492 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211972 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.691049 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.558257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.070645 Printed all double excitations greater than 0.187108 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.2839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0167 % Double Excitation Contribution : 99.9833 % ||T1||/||T2|| : 0.0129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.009144 | | 4 2 | 1 1 | 7 | | -0.009144 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.493469 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | -0.493469 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.493469 | | 7 5 2 2 | 3 3 1 1 | 6 12 | 1527 | 0.493469 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.002586 Printed all double excitations greater than 0.199983 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.314784 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.317030 8.626829 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.317030 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.316953 8.624723 Converged root to diff. 0.000077 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.798108041627884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.7501 % Double Excitation Contribution : 87.2499 % ||T1||/||T2|| : 0.3823 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.349339 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | 943 | 0.211469 | | 7 5 1 1 | 3 6 2 2 | 6 12 | 946 | 0.690367 | | 8 6 1 1 | 1 1 1 3 | 1 7 | 1467 | 0.556994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.071415 Printed all double excitations greater than 0.186815 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3258 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.434782 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2856482110 7.7728832194 2 0.3187759767 8.6743355790 3 0.3457391720 9.4080414464 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -108.829412561294973 @@ 3 2 -108.796284795628068 @@ 3 3 -108.769321600307393 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.7729 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.2551 % Double Excitation Contribution (+/-): 8.2949 % / 89.4500 % ||T1||/||T2|| : 0.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.085349 | | 7 5 | 1 2 | 16 | | 0.118526 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.624628 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.280113 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.673120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.030034 Printed all double excitations greater than 0.197732 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6743 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 37.1496 % Double Excitation Contribution (+/-): 22.2591 % / 40.5913 % ||T1||/||T2|| : 0.7688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.604970 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.509354 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.191522 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.465864 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.302159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.121901 Printed all double excitations greater than 0.158556 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1125 % Double Excitation Contribution (+/-): 0.1045 % / 99.7830 % ||T1||/||T2|| : 0.0336 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.023720 | | 4 2 | 1 1 | 7 | | -0.023721 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494181 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494179 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494179 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006709 Printed all double excitations greater than 0.199887 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= 0.345739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289132 7.867671 2 0.322479 8.775109 3 0.349218 9.502694 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= 0.349218 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289001 7.864110 2 0.322343 8.771393 3 0.349087 9.499139 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= 0.349087 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289006 7.864246 2 0.322346 8.771487 3 0.349092 9.499273 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 -108.765968892702588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8642 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1423 % Double Excitation Contribution (+/-): 8.2883 % / 89.5694 % ||T1||/||T2|| : 0.1480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.085932 | | 7 5 | 1 2 | 16 | | 0.113227 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.625001 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.280049 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.673661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.029273 Printed all double excitations greater than 0.197846 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.0566 % Double Excitation Contribution (+/-): 21.4578 % / 39.4856 % ||T1||/||T2|| : 0.8005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.620312 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.502521 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.193190 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.457337 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.294500 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.124991 Printed all double excitations greater than 0.156132 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.1135 % Double Excitation Contribution (+/-): 0.1043 % / 99.7822 % ||T1||/||T2|| : 0.0337 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 3 1 | 10 | | 0.023826 | | 4 2 | 1 1 | 7 | | -0.023826 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | 0.494162 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.494161 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.494161 | | 7 5 2 2 | 3 3 1 1 | 6 12 | (-) 1527 | -0.494162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.006739 Printed all double excitations greater than 0.199886 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= 0.322346 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.290004 7.891405 2 0.323395 8.800026 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= 0.323395 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.289965 7.890343 2 0.323359 8.799036 Converged root to diff. 0.000036 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -108.791702146574252 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.8903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.1129 % Double Excitation Contribution (+/-): 8.2827 % / 89.6045 % ||T1||/||T2|| : 0.1469 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.086113 | | 7 5 | 1 2 | 16 | | 0.111778 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.625084 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.279966 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.673842 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.029071 Printed all double excitations greater than 0.197876 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.7990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 39.6247 % Double Excitation Contribution (+/-): 21.2194 % / 39.1560 % ||T1||/||T2|| : 0.8101 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 5 | 1 2 | 16 | | 0.624810 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 1 2 | 3 12 | (-) 943 | -0.500439 | | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | -0.193544 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | 0.454769 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.292308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.125896 Printed all double excitations greater than 0.155403 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.289965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291182 7.923460 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.291182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.291137 7.922253 Converged root to diff. 0.000044 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -108.823923308795784 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 7.9223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.0770 % Double Excitation Contribution (+/-): 8.2813 % / 89.6417 % ||T1||/||T2|| : 0.1456 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 3 | 5 | | -0.086313 | | 7 5 | 1 2 | 16 | | 0.110004 | +-----------------------------------------------------------------------------+ | 7 5 1 1 | 3 6 2 2 | 6 12 | (-) 946 | 0.625216 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (+) 1467 | -0.279959 | | 8 6 1 1 | 1 1 1 3 | 1 7 | (-) 1467 | -0.673994 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.028824 Printed all double excitations greater than 0.197912 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1386 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.446147 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3180438123 8.6544123711 2 0.3772171242 10.2646000969 3 0.3922870042 10.6746723918 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.797016960069612 @@ 4 2 -108.737843648140426 @@ 4 3 -108.722773768132356 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.495361 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.495360 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.495361 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495360 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 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 : 10.2646 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0948 % Double Excitation Contribution : 99.9052 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.020358 | | 2 3 | 2 1 | 7 | | -0.006168 | | 3 2 | 1 1 | 4 | | 0.020358 | | 3 2 | 2 1 | 5 | | -0.006168 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.250455 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.228097 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.630755 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.228097 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.630755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.006159 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.6747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8074 % Double Excitation Contribution : 99.1926 % ||T1||/||T2|| : 0.0902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.061010 | | 3 2 | 1 1 | 4 | | 0.061010 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.271081 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.636962 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.636962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9447 Printed all single excitations greater than 0.017971 Printed all double excitations greater than 0.199191 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= 0.392287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319337 8.689603 2 0.379126 10.316535 3 0.393715 10.713520 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= 0.393715 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319303 8.688682 2 0.379077 10.315198 3 0.393678 10.712515 Converged root to diff. 0.000037 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.721383075374277 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6887 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.495362 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.495361 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.495362 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495361 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 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 : 10.3152 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0944 % Double Excitation Contribution : 99.9056 % ||T1||/||T2|| : 0.0307 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.020344 | | 3 2 | 1 1 | 4 | | 0.020344 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.243530 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.231916 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.630846 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.231916 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.630846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.006146 Printed all double excitations greater than 0.199906 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7125 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8266 % Double Excitation Contribution : 99.1734 % ||T1||/||T2|| : 0.0913 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.061757 | | 3 2 | 1 1 | 4 | | 0.061757 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.269641 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | 0.635851 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.635852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9428 Printed all single excitations greater than 0.018184 Printed all double excitations greater than 0.199172 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= 0.379077 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319647 8.698042 2 0.379580 10.328888 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= 0.379580 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.319635 8.697721 2 0.379563 10.328423 Converged root to diff. 0.000017 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.735498216488381 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.6977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.495363 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.495362 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.495363 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 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 : 10.3284 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0949 % Double Excitation Contribution : 99.9051 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.020402 | | 3 2 | 1 1 | 4 | | 0.020402 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | 730 | -0.242069 | | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.232179 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.631039 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | -0.232179 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | 0.631039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9817 Printed all single excitations greater than 0.006161 Printed all double excitations greater than 0.199905 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319635 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.321010 8.735137 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.321010 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.320979 8.734292 Converged root to diff. 0.000031 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.794081437953309 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.7343 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution : 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | 1127 | -0.495365 | | 4 5 5 1 | 1 5 2 2 | 11 11 | 1124 | 0.495364 | | 8 6 1 2 | 1 3 3 1 | 3 21 | 1226 | 0.495365 | | 7 6 2 2 | 3 3 1 1 | 6 21 | 1229 | -0.495364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.010000 Printed all double excitations greater than 0.200000 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2763 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.465787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2430338246 6.6132867771 2 0.2948709583 8.0238469380 3 0.4023982170 10.9498124887 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -108.872026947735264 @@ 4 2 -108.820189814057755 @@ 4 3 -108.712662555311340 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6133 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0947 % Double Excitation Contribution (+/-): 0.0449 % / 99.8604 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.021439 | | 3 2 | 1 1 | 4 | | 0.021439 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.489294 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.495172 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.489294 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.495172 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006156 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2585 % Double Excitation Contribution (+/-): 0.1505 % / 99.5910 % ||T1||/||T2|| : 0.0509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.035506 | | 3 2 | 1 1 | 4 | | -0.035506 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.468897 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.507729 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.468897 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.507729 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9787 Printed all single excitations greater than 0.010169 Printed all double excitations greater than 0.199741 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.2692 % Double Excitation Contribution (+/-): 6.2789 % / 92.4519 % ||T1||/||T2|| : 0.1134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.075731 | | 2 3 | 2 1 | 7 | | 0.024714 | | 3 2 | 1 1 | 4 | | 0.075731 | | 3 2 | 2 1 | 5 | | -0.024714 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.625133 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.384554 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.287564 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.384554 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.287564 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9299 Printed all single excitations greater than 0.022532 Printed all double excitations greater than 0.198727 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= 0.402398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244718 6.659129 2 0.296948 8.080360 3 0.404747 11.013714 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= 0.404747 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.244657 6.657459 2 0.296873 8.078329 3 0.404665 11.011502 Converged root to diff. 0.000081 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -108.710395505904543 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.6575 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0946 % Double Excitation Contribution (+/-): 0.0449 % / 99.8605 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.021424 | | 3 2 | 1 1 | 4 | | 0.021424 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.489359 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.495118 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.489359 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.495118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006152 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2600 % Double Excitation Contribution (+/-): 0.1478 % / 99.5922 % ||T1||/||T2|| : 0.0511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.035601 | | 3 2 | 1 1 | 4 | | -0.035601 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.469948 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.507075 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.469948 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.507075 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.010198 Printed all double excitations greater than 0.199740 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.0115 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.3343 % Double Excitation Contribution (+/-): 6.4149 % / 92.2508 % ||T1||/||T2|| : 0.1163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | -0.077719 | | 2 3 | 2 1 | 7 | | 0.025127 | | 3 2 | 1 1 | 4 | | 0.077719 | | 3 2 | 2 1 | 5 | | -0.025127 | +-----------------------------------------------------------------------------+ | 7 6 1 1 | 1 1 3 3 | 7 7 | (-) 730 | 0.614244 | | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.386740 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.293946 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | 0.386740 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.293946 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9288 Printed all single excitations greater than 0.023102 Printed all double excitations greater than 0.198661 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= 0.296873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247367 6.731211 2 0.300173 8.168128 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= 0.300173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.247287 6.729023 2 0.300077 8.165505 Converged root to diff. 0.000096 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -108.814983976844417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0947 % Double Excitation Contribution (+/-): 0.0448 % / 99.8606 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.021428 | | 3 2 | 1 1 | 4 | | 0.021428 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.489564 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494929 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.489564 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494929 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006154 Printed all double excitations greater than 0.199905 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.2629 % Double Excitation Contribution (+/-): 0.1437 % / 99.5934 % ||T1||/||T2|| : 0.0513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.035796 | | 3 2 | 1 1 | 4 | | -0.035796 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | 0.471626 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | -0.505975 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.471626 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.505975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.010255 Printed all double excitations greater than 0.199737 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.247287 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248551 6.763410 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.248551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.248521 6.762598 Converged root to diff. 0.000030 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -108.866539844007349 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.7626 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0947 % Double Excitation Contribution (+/-): 0.0448 % / 99.8606 % ||T1||/||T2|| : 0.0308 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 6 | | 0.021427 | | 3 2 | 1 1 | 4 | | 0.021427 | +-----------------------------------------------------------------------------+ | 8 5 1 1 | 1 6 3 2 | 3 12 | (-) 1127 | -0.489597 | | 4 5 5 1 | 1 5 2 2 | 11 11 | (-) 1124 | 0.494900 | | 8 6 1 2 | 1 3 3 1 | 3 21 | (-) 1226 | -0.489597 | | 7 6 2 2 | 3 3 1 1 | 6 21 | (-) 1229 | 0.494900 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.006153 Printed all double excitations greater than 0.199905 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1907 Converging for 3 roots. Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.647036 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1696467049 4.6163216681 2 0.2238599684 6.0915396088 3 0.5336677571 14.5218383793 Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -108.945414067389137 @@ 5 2 -108.891200803953538 @@ 5 3 -108.581393015216037 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5513 % Double Excitation Contribution : 3.4487 % ||T1||/||T2|| : 5.2912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.693330 | | 7 3 | 1 1 | 22 | | -0.693330 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040191 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040191 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.072372 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.049145 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.072372 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.049145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.196521 Printed all double excitations greater than 0.037141 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0149 % Double Excitation Contribution : 2.9851 % ||T1||/||T2|| : 5.7008 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.377056 | | 6 2 | 1 1 | 19 | | -0.635520 | | 7 3 | 1 1 | 22 | | -0.635520 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.038401 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.042030 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.042030 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063572 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063572 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.196992 Printed all double excitations greater than 0.034555 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.5218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2330 % Double Excitation Contribution : 8.7670 % ||T1||/||T2|| : 3.2259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.869343 | | 6 2 | 1 1 | 19 | | 0.223582 | | 7 3 | 1 1 | 22 | | 0.223582 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.126895 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.095617 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.095617 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.097965 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.097965 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.191032 Printed all double excitations greater than 0.059218 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= 0.533668 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176087 4.791583 2 0.243410 6.623527 3 0.542282 14.756255 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= 0.542282 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175643 4.779482 2 0.242123 6.588509 3 0.541674 14.739693 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= 0.541674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.175673 4.780310 2 0.242208 6.590822 3 0.541714 14.740776 Converged root to diff. -0.000040 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.573347218270158 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5076 % Double Excitation Contribution : 3.4924 % ||T1||/||T2|| : 5.2567 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.693091 | | 7 3 | 1 1 | 22 | | -0.693091 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.040135 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040249 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040249 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.040135 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.072014 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.048877 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.072014 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.048877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.196477 Printed all double excitations greater than 0.037376 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5908 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9202 % Double Excitation Contribution : 3.0798 % ||T1||/||T2|| : 5.6098 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.411788 | | 6 2 | 1 1 | 19 | | -0.624360 | | 7 3 | 1 1 | 22 | | -0.624360 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.041863 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.043175 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.043175 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.063376 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.063376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.196896 Printed all double excitations greater than 0.035099 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7408 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1551 % Double Excitation Contribution : 8.8449 % ||T1||/||T2|| : 3.2103 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.857140 | | 6 2 | 1 1 | 19 | | 0.240853 | | 7 3 | 1 1 | 22 | | 0.240853 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.126550 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.096599 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.096599 | | 2 1 5 2 | 2 3 1 1 | 18 9 | 1232 | 0.099590 | | 5 1 3 3 | 6 3 1 1 | 16 10 | 1610 | 0.099590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.190950 Printed all double excitations greater than 0.059481 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= 0.242208 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188102 5.118511 2 0.274752 7.476379 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= 0.274752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186995 5.088401 2 0.272128 7.404974 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= 0.272128 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187086 5.090877 2 0.272348 7.410956 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= 0.272348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187079 5.090677 2 0.272331 7.410517 Converged root to diff. 0.000016 for root 2 in 5 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.842729283528882 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4252 % Double Excitation Contribution : 3.5748 % ||T1||/||T2|| : 5.1936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.692626 | | 7 3 | 1 1 | 22 | | -0.692626 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.045881 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040299 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040299 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.045881 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.071159 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.048227 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.071159 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.048227 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.196393 Printed all double excitations greater than 0.037814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7142 % Double Excitation Contribution : 3.2858 % ||T1||/||T2|| : 5.4253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.475218 | | 6 2 | 1 1 | 19 | | -0.600797 | | 7 3 | 1 1 | 22 | | -0.600797 | +-----------------------------------------------------------------------------+ | 7 1 3 1 | 3 2 1 3 | 24 12 | 398 | 0.048196 | | 5 3 1 3 | 6 1 1 1 | 6 18 | 584 | 0.045266 | | 1 5 5 5 | 2 1 2 1 | 31 20 | 677 | 0.045266 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | -0.062372 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.062372 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.196687 Printed all double excitations greater than 0.036253 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.187079 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189872 5.166670 Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189872 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189788 5.164398 Converged root to diff. 0.000083 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -108.925272644887002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4055 % Double Excitation Contribution : 3.5945 % ||T1||/||T2|| : 5.1789 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.692510 | | 7 3 | 1 1 | 22 | | -0.692510 | +-----------------------------------------------------------------------------+ | 1 2 5 2 | 1 2 2 1 | 30 17 | 574 | 0.047241 | | 1 3 5 3 | 3 1 1 1 | 27 18 | 605 | -0.040301 | | 6 5 2 5 | 2 2 1 1 | 20 21 | 700 | 0.040301 | | 7 5 3 5 | 2 1 1 1 | 23 20 | 669 | -0.047241 | | 5 2 2 1 | 1 2 1 2 | 10 4 | 1124 | 0.070918 | | 6 1 1 2 | 1 1 2 1 | 4 7 | 1178 | 0.048031 | | 8 3 2 1 | 1 2 1 2 | 10 4 | 1484 | -0.070918 | | 7 4 1 2 | 1 1 2 1 | 4 7 | 1538 | -0.048031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037918 ******************************************************************************* -------------------------- Symmetry class Nr.: 5 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3780 Converging for 3 roots. Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 5 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.361203 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0631735238 1.7190390278 2 0.1199663530 3.2644505247 3 0.3526324821 9.5956179563 Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 5 1 -109.051887248538563 @@ 5 2 -108.995094419297104 @@ 5 3 -108.762428290194563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4792 % Double Excitation Contribution (+/-): 0.1258 % / 0.3951 % ||T1||/||T2|| : 13.8201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698623 | | 7 3 | 1 1 | 22 | | 0.698623 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016017 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014434 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4741 % Double Excitation Contribution (+/-): 0.0806 % / 0.4453 % ||T1||/||T2|| : 13.7535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.702147 | | 7 3 | 1 1 | 22 | | -0.702147 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014957 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014957 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015877 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014503 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7680 % Double Excitation Contribution (+/-): 0.1651 % / 1.0668 % ||T1||/||T2|| : 8.9538 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.977990 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.039146 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.039146 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.025017 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.022252 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.025017 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.022252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022199 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= 0.352632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.063240 1.720842 2 0.120191 3.270574 3 0.352726 9.598149 Converged root to diff. -0.000093 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 3 -108.762335261547364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4793 % Double Excitation Contribution (+/-): 0.1257 % / 0.3950 % ||T1||/||T2|| : 13.8224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698617 | | 7 3 | 1 1 | 22 | | 0.698617 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.016021 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.016021 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9883 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2706 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4740 % Double Excitation Contribution (+/-): 0.0806 % / 0.4455 % ||T1||/||T2|| : 13.7514 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.702142 | | 7 3 | 1 1 | 22 | | -0.702142 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014954 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014954 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015867 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199473 Printed all double excitations greater than 0.014506 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7683 % Double Excitation Contribution (+/-): 0.1651 % / 1.0666 % ||T1||/||T2|| : 8.9548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 1 | 1 3 | 13 | | 0.977986 | +-----------------------------------------------------------------------------+ | 5 3 1 3 | 6 1 1 1 | 6 18 | (-) 584 | 0.039148 | | 1 5 5 5 | 2 1 2 1 | 31 20 | (-) 677 | 0.039148 | | 6 1 1 2 | 1 1 2 1 | 4 7 | (-) 1178 | -0.025016 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.022235 | | 7 4 1 2 | 1 1 2 1 | 4 7 | (-) 1538 | -0.025016 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.022235 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.198764 Printed all double excitations greater than 0.022196 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= 0.120191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064713 1.760926 2 0.125416 3.412744 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= 0.125416 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.064686 1.760200 2 0.125317 3.410054 Converged root to diff. 0.000099 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 2 -108.989743605854585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4825 % Double Excitation Contribution (+/-): 0.1250 % / 0.3925 % ||T1||/||T2|| : 13.8653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698433 | | 7 3 | 1 1 | 22 | | 0.698433 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015834 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9880 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.4101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4706 % Double Excitation Contribution (+/-): 0.0793 % / 0.4502 % ||T1||/||T2|| : 13.7070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.702030 | | 7 3 | 1 1 | 22 | | -0.702030 | +-----------------------------------------------------------------------------+ | 1 3 5 3 | 5 1 1 1 | 29 18 | (-) 607 | 0.014906 | | 5 5 1 5 | 6 2 3 1 | 18 21 | (-) 698 | -0.014906 | | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015789 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | 0.015789 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014552 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.064686 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065015 1.769137 Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.065015 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.065013 1.769094 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 5 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 5 1 -109.050047766423305 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4832 % Double Excitation Contribution (+/-): 0.1248 % / 0.3920 % ||T1||/||T2|| : 13.8737 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 2 | 1 1 | 19 | | 0.698394 | | 7 3 | 1 1 | 22 | | 0.698394 | +-----------------------------------------------------------------------------+ | 2 1 5 2 | 2 3 1 1 | 18 9 | (-) 1232 | -0.015799 | | 5 1 3 3 | 6 3 1 1 | 16 10 | (-) 1610 | -0.015799 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9879 Printed all single excitations greater than 0.199482 Printed all double excitations greater than 0.014378 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.622472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1873018800 5.0967434194 2 0.3915696743 10.6551528526 3 0.5546632935 15.0931559856 Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.927758892350042 @@ 6 2 -108.723491098021768 @@ 6 3 -108.560397478869078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4855 % Double Excitation Contribution : 5.5145 % ||T1||/||T2|| : 4.1393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.968535 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082265 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.130143 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.073184 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6451 % Double Excitation Contribution : 4.3549 % ||T1||/||T2|| : 4.6864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.967789 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.051481 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.098728 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.048297 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.047475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0963 % Double Excitation Contribution : 65.9037 % ||T1||/||T2|| : 0.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | -0.125077 | | 6 1 | 1 2 | 4 | | 0.552774 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.613523 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.235544 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.422115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.116784 Printed all double excitations greater than 0.162362 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= 0.554663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189360 5.152745 2 0.393892 10.718356 3 0.558069 15.185842 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= 0.558069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189264 5.150143 2 0.393782 10.715353 3 0.557907 15.181424 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= 0.557907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189269 5.150265 2 0.393787 10.715492 3 0.557916 15.181661 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.557144961162152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4412 % Double Excitation Contribution : 5.5588 % ||T1||/||T2|| : 4.1218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.968265 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082093 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.131255 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.073940 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.059739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194362 Printed all double excitations greater than 0.047154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6728 % Double Excitation Contribution : 4.3272 % ||T1||/||T2|| : 4.7021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.967825 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.051275 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.097611 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.047866 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.047495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6665 % Double Excitation Contribution : 65.3335 % ||T1||/||T2|| : 0.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | -0.123520 | | 6 1 | 1 2 | 4 | | 0.557579 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.610237 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.232648 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.421632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.117756 Printed all double excitations greater than 0.161658 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= 0.393787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193391 5.262440 2 0.398545 10.844974 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= 0.398545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193288 5.259630 2 0.398424 10.841675 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= 0.398424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193290 5.259701 2 0.398427 10.841758 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.716633491527318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3636 % Double Excitation Contribution : 5.6364 % ||T1||/||T2|| : 4.0917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.967777 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081686 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.133273 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.075232 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.060260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7284 % Double Excitation Contribution : 4.2716 % ||T1||/||T2|| : 4.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.967891 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | 124 | 0.050813 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.095326 | | 5 1 2 1 | 3 1 1 3 | 12 11 | 824 | 0.046956 | | 7 4 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.047440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195682 Printed all double excitations greater than 0.041336 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197268 5.367945 Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197203 5.366170 Converged root to diff. 0.000065 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.917857663296175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3100 % Double Excitation Contribution : 5.6900 % ||T1||/||T2|| : 4.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.967404 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081166 | | 1 1 5 2 | 5 4 2 1 | 34 10 | 340 | 0.134817 | | 6 4 2 3 | 2 1 1 1 | 20 12 | 394 | 0.076176 | | 8 1 1 3 | 1 5 3 1 | 3 12 | 1536 | 0.060662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047707 ******************************************************************************* -------------------------- Symmetry class Nr.: 6 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 6 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.629270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1441811850 3.9233696199 2 0.3454546803 9.4003000338 3 0.5434134888 14.7870332278 Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 6 1 -108.970879587368245 @@ 6 2 -108.769606091993637 @@ 6 3 -108.571647283561362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8606 % Double Excitation Contribution (+/-): 0.1919 % / 0.9476 % ||T1||/||T2|| : 9.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988798 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.023881 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027427 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022724 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.022786 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.045639 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0698 % Double Excitation Contribution (+/-): 0.0893 % / 0.8408 % ||T1||/||T2|| : 10.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.982462 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.025102 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.035352 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.022708 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.022728 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1162 % Double Excitation Contribution (+/-): 11.9837 % / 72.9001 % ||T1||/||T2|| : 0.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.100841 | | 6 1 | 1 2 | 4 | | 0.365656 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.586235 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.325972 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.577756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.077759 Printed all double excitations greater than 0.184265 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= 0.543413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146598 3.989136 2 0.347921 9.467410 3 0.548332 14.920863 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= 0.548332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146474 3.985766 2 0.347794 9.463957 3 0.548066 14.913627 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= 0.548066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146481 3.985950 2 0.347801 9.464144 3 0.548080 14.914018 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 3 -108.566980671711079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8550 % Double Excitation Contribution (+/-): 0.1905 % / 0.9545 % ||T1||/||T2|| : 9.2917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988683 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024117 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027186 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022692 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.023587 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046010 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.023013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0757 % Double Excitation Contribution (+/-): 0.0893 % / 0.8350 % ||T1||/||T2|| : 10.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.982367 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.024928 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.034942 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.022477 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.022556 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4395 % Double Excitation Contribution (+/-): 11.5611 % / 71.9993 % ||T1||/||T2|| : 0.4436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 5 | 1 2 | 19 | | -0.100977 | | 6 1 | 1 2 | 4 | | 0.383796 | +-----------------------------------------------------------------------------+ | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.577587 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (+) 1536 | -0.320237 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.580192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.081091 Printed all double excitations greater than 0.182823 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= 0.347801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150941 4.107327 2 0.352503 9.592098 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= 0.352503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150855 4.104963 2 0.352411 9.589599 Converged root to diff. 0.000092 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 2 -108.762649478880235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8469 % Double Excitation Contribution (+/-): 0.1873 % / 0.9658 % ||T1||/||T2|| : 9.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988469 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024509 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026683 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022600 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025000 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046624 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.022281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0881 % Double Excitation Contribution (+/-): 0.0892 % / 0.8227 % ||T1||/||T2|| : 10.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 2 | 1 1 | 10 | | 0.982170 | +-----------------------------------------------------------------------------+ | 7 2 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.024582 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | -0.034101 | | 5 1 2 1 | 3 1 1 3 | 12 11 | (-) 824 | 0.022020 | | 2 1 5 1 | 1 1 2 2 | 19 6 | (-) 731 | 0.022226 | | 7 4 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.024040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019099 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154242 4.197136 Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154194 4.195833 Converged root to diff. 0.000048 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 6 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 6 1 -108.960866747682033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8444 % Double Excitation Contribution (+/-): 0.1846 % / 0.9711 % ||T1||/||T2|| : 9.2484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 1 | 1 3 | 7 | | 0.988314 | +-----------------------------------------------------------------------------+ | 7 1 3 2 | 2 4 1 1 | 23 10 | (-) 329 | 0.024746 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026298 | | 1 1 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022513 | | 1 1 5 2 | 5 4 2 1 | 34 10 | (-) 340 | 0.025932 | | 6 4 2 3 | 2 1 1 1 | 20 12 | (-) 394 | 0.046927 | | 8 1 1 3 | 1 5 3 1 | 3 12 | (-) 1536 | -0.021694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021500 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1630 Converging for 3 roots. Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.622472 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1873018800 5.0967434194 2 0.3915696743 10.6551528526 3 0.5546632935 15.0931559856 Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.927758892350042 @@ 7 2 -108.723491098021768 @@ 7 3 -108.560397478869064 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4855 % Double Excitation Contribution : 5.5145 % ||T1||/||T2|| : 4.1393 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.968535 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082265 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.130143 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.073184 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194407 Printed all double excitations greater than 0.046966 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.6552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6451 % Double Excitation Contribution : 4.3549 % ||T1||/||T2|| : 4.6864 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.967789 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.051481 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.098728 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.048297 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.047475 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.195597 Printed all double excitations greater than 0.041737 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.0932 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.0963 % Double Excitation Contribution : 65.9037 % ||T1||/||T2|| : 0.7193 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | -0.125077 | | 7 1 | 1 2 | 4 | | 0.552774 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.613523 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.235544 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.422115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.116784 Printed all double excitations greater than 0.162362 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= 0.554663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189360 5.152745 2 0.393892 10.718356 3 0.558069 15.185842 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= 0.558069 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189264 5.150143 2 0.393782 10.715353 3 0.557907 15.181424 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= 0.557907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189269 5.150265 2 0.393787 10.715492 3 0.557916 15.181661 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.557144961162138 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4412 % Double Excitation Contribution : 5.5588 % ||T1||/||T2|| : 4.1218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.968265 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.082093 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.131255 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.073940 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.059739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.194362 Printed all double excitations greater than 0.047154 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7155 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6728 % Double Excitation Contribution : 4.3272 % ||T1||/||T2|| : 4.7021 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.967825 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.051275 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.097611 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.047866 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.047495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.195625 Printed all double excitations greater than 0.041604 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 15.1817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.6665 % Double Excitation Contribution : 65.3335 % ||T1||/||T2|| : 0.7284 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | -0.123520 | | 7 1 | 1 2 | 4 | | 0.557579 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.610237 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.232648 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.421632 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9646 Printed all single excitations greater than 0.117756 Printed all double excitations greater than 0.161658 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= 0.393787 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193391 5.262440 2 0.398545 10.844974 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= 0.398545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193288 5.259630 2 0.398424 10.841675 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= 0.398424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.193290 5.259701 2 0.398427 10.841758 Converged root to diff. -0.000003 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.716633491527318 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2597 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3636 % Double Excitation Contribution : 5.6364 % ||T1||/||T2|| : 4.0917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.967777 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081686 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.133273 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.075232 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.060260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.194282 Printed all double excitations greater than 0.047482 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.8418 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7284 % Double Excitation Contribution : 4.2716 % ||T1||/||T2|| : 4.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.967891 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | 124 | 0.050813 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.095326 | | 5 1 3 1 | 2 1 1 3 | 12 11 | 1004 | 0.046956 | | 8 4 1 3 | 1 1 3 1 | 3 12 | 1536 | 0.047440 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9762 Printed all single excitations greater than 0.195682 Printed all double excitations greater than 0.041336 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.193290 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197268 5.367945 Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.197268 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.197203 5.366170 Converged root to diff. 0.000065 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.917857663296175 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3662 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3100 % Double Excitation Contribution : 5.6900 % ||T1||/||T2|| : 4.0712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.967404 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | 232 | 0.081166 | | 6 1 2 3 | 2 5 1 1 | 20 12 | 394 | 0.134817 | | 1 1 5 3 | 5 3 2 1 | 34 10 | 340 | 0.076176 | | 7 1 2 2 | 1 1 1 1 | 4 7 | 1482 | 0.060662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.194227 Printed all double excitations greater than 0.047707 ******************************************************************************* -------------------------- Symmetry class Nr.: 7 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3240 Converging for 3 roots. Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 7 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.629270 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1441811850 3.9233696199 2 0.3454546803 9.4003000338 3 0.5434134888 14.7870332278 Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 7 1 -108.970879587368245 @@ 7 2 -108.769606091993651 @@ 7 3 -108.571647283561362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8606 % Double Excitation Contribution (+/-): 0.1919 % / 0.9476 % ||T1||/||T2|| : 9.3146 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988798 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027427 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022724 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.023881 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.022786 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.045639 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.198857 Printed all double excitations greater than 0.021349 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0698 % Double Excitation Contribution (+/-): 0.0893 % / 0.8408 % ||T1||/||T2|| : 10.3203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.982462 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.025102 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.035352 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.022708 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.022728 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.024470 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9842 Printed all single excitations greater than 0.199068 Printed all double excitations greater than 0.019289 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.7870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 15.1162 % Double Excitation Contribution (+/-): 11.9837 % / 72.9001 % ||T1||/||T2|| : 0.4220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.100841 | | 7 1 | 1 2 | 4 | | 0.365656 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.586235 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.325972 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.577756 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9631 Printed all single excitations greater than 0.077759 Printed all double excitations greater than 0.184265 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= 0.543413 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146598 3.989136 2 0.347921 9.467410 3 0.548332 14.920863 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= 0.548332 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146474 3.985766 2 0.347794 9.463957 3 0.548066 14.913627 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= 0.548066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146481 3.985950 2 0.347801 9.464144 3 0.548080 14.914018 Converged root to diff. -0.000014 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 3 -108.566980671711079 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8550 % Double Excitation Contribution (+/-): 0.1905 % / 0.9545 % ||T1||/||T2|| : 9.2917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988683 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.027186 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022692 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024117 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.023587 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046010 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.023013 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9912 Printed all single excitations greater than 0.198852 Printed all double excitations greater than 0.021401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.4641 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0757 % Double Excitation Contribution (+/-): 0.0893 % / 0.8350 % ||T1||/||T2|| : 10.3534 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.982367 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.024928 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.034942 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.022477 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.022556 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.024378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199074 Printed all double excitations greater than 0.019228 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.9140 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.4395 % Double Excitation Contribution (+/-): 11.5611 % / 71.9993 % ||T1||/||T2|| : 0.4436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 5 | 1 2 | 19 | | -0.100977 | | 7 1 | 1 2 | 4 | | 0.383796 | +-----------------------------------------------------------------------------+ | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.577587 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (+) 340 | 0.320237 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.580192 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.081091 Printed all double excitations greater than 0.182823 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= 0.347801 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150941 4.107327 2 0.352503 9.592098 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= 0.352503 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150855 4.104963 2 0.352411 9.589599 Converged root to diff. 0.000092 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 2 -108.762649478880235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1050 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8469 % Double Excitation Contribution (+/-): 0.1873 % / 0.9658 % ||T1||/||T2|| : 9.2586 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988469 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026683 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022600 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024509 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025000 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046624 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.022281 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.198844 Printed all double excitations greater than 0.021477 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 9.5896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0881 % Double Excitation Contribution (+/-): 0.0892 % / 0.8227 % ||T1||/||T2|| : 10.4240 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 5 3 | 1 1 | 11 | | 0.982170 | +-----------------------------------------------------------------------------+ | 7 3 3 1 | 1 2 1 2 | 22 4 | (-) 124 | -0.024582 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | -0.034101 | | 5 1 3 1 | 2 1 1 3 | 12 11 | (-) 1004 | 0.022020 | | 3 1 5 1 | 1 1 2 2 | 19 6 | (-) 911 | 0.022226 | | 8 4 1 3 | 1 1 3 1 | 3 12 | (-) 1536 | -0.024040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9839 Printed all single excitations greater than 0.199086 Printed all double excitations greater than 0.019099 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154242 4.197136 Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154194 4.195833 Converged root to diff. 0.000048 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 7 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 7 1 -108.960866747682033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8444 % Double Excitation Contribution (+/-): 0.1846 % / 0.9711 % ||T1||/||T2|| : 9.2484 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 7 1 | 1 3 | 7 | | 0.988314 | +-----------------------------------------------------------------------------+ | 1 4 5 2 | 4 1 1 1 | 28 7 | (+) 232 | 0.026298 | | 1 4 5 2 | 4 1 1 1 | 28 7 | (-) 232 | 0.022513 | | 5 1 1 3 | 3 5 2 1 | 9 12 | (-) 383 | 0.024746 | | 6 1 2 3 | 2 5 1 1 | 20 12 | (-) 394 | 0.025932 | | 1 1 5 3 | 5 3 2 1 | 34 10 | (-) 340 | 0.046927 | | 7 1 2 2 | 1 1 1 1 | 4 7 | (-) 1482 | -0.021694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9909 Printed all single excitations greater than 0.198841 Printed all double excitations greater than 0.021500 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1378 Converging for 3 roots. Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.931125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1214166719 3.3039157086 2 0.1445809727 3.9342483964 3 0.7582016592 20.6317166564 Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -108.993644100430942 @@ 8 2 -108.970479799674081 @@ 8 3 -108.356859113159459 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3039 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2829 % Double Excitation Contribution : 1.7171 % ||T1||/||T2|| : 7.5656 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.699481 | | 7 2 | 1 1 | 4 | | -0.699480 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006191 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006191 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.009686 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.009686 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.010070 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006595 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.010070 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006595 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.013959 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.013959 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012123 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.014999 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.015640 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.007786 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014385 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016346 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015877 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012123 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.015640 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.007786 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.014999 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014385 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015877 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016346 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009839 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009839 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022340 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005326 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022340 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007080 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005810 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006575 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008568 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.006449 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013633 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008568 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.005345 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005952 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006091 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010277 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006589 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007800 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010277 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024414 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.008985 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007800 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024414 | | 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005327 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006589 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008079 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006035 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005326 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022340 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022340 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007079 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005810 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006575 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.006449 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013633 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008568 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008568 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.005345 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005952 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006589 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006091 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010277 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007800 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010277 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.008985 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024414 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006589 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007800 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024414 | | 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005327 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008079 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006035 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012123 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014385 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007804 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012035 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.018195 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008564 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019496 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008059 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.006981 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007020 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.005987 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.019965 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008547 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006660 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.007010 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012123 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.005987 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.018195 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008564 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.019965 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008059 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.006981 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007020 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.007010 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006660 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014385 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019496 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007804 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012035 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008547 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9968 Printed all single excitations greater than 0.198276 Printed all double excitations greater than 0.005241 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.9342 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7234 % Double Excitation Contribution : 3.2766 % ||T1||/||T2|| : 5.4332 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.694244 | | 7 2 | 1 1 | 4 | | 0.694244 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.073327 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.049658 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.073327 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.049658 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9898 Printed all single excitations greater than 0.196696 Printed all double excitations greater than 0.036203 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.6317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7277 % Double Excitation Contribution : 99.2723 % ||T1||/||T2|| : 0.0856 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.046809 | | 7 2 | 1 1 | 4 | | 0.046806 | | 8 1 | 1 3 | 3 | | 0.052607 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.688491 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.688620 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.017061 Printed all double excitations greater than 0.199271 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= 0.758202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.140243 3.816201 2 0.161783 4.402328 3 0.782035 21.280246 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= 0.782035 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138139 3.758964 2 0.159834 4.349313 3 0.779212 21.203450 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= 0.779212 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138391 3.765823 2 0.160067 4.355655 3 0.779553 21.212723 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= 0.779553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138362 3.765022 2 0.160040 4.354912 3 0.779512 21.211608 Converged root to diff. 0.000041 for root 3 in 5 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.335548505105521 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1887 % Double Excitation Contribution : 1.8113 % ||T1||/||T2|| : 7.3627 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.698963 | | 7 2 | 1 1 | 4 | | -0.698963 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006176 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006176 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.009890 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.009890 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.010934 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.006941 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.010934 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.006941 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014077 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014077 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012170 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.019543 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.005986 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.019510 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.009306 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014431 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016537 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.015986 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012170 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.019510 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.009306 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.019543 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.005986 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014431 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.015986 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016537 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.009903 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.009903 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022435 | | 6 3 1 1 | 3 2 1 2 | 3 4 | 369 | -0.005461 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022435 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007134 | | 5 3 2 1 | 2 2 1 2 | 11 4 | 377 | -0.005728 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006591 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008666 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.006476 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013702 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008666 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.005433 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.005982 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.006062 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010513 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006613 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007755 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010513 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024513 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009017 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007755 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024513 | | 5 7 2 5 | 3 2 1 2 | 12 17 | 638 | -0.005435 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006613 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008119 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006092 | | 7 2 1 1 | 2 2 1 2 | 2 4 | 728 | 0.005461 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022435 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022435 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007134 | | 5 2 3 1 | 1 2 1 2 | 11 4 | 737 | 0.005728 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006591 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.006476 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013702 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008666 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008666 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.005433 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.005982 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006613 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.006062 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010513 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007755 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010513 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009017 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024513 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006613 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007755 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024513 | | 5 6 3 5 | 1 2 1 2 | 11 17 | 997 | 0.005435 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008119 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006092 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012170 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014431 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007827 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012057 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.016424 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008595 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019590 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008109 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007043 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007023 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.007479 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020141 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008593 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006638 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006986 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012170 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.007479 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.016424 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008595 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020141 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008109 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007043 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007023 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006986 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006638 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014431 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019590 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007827 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012057 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9965 Printed all single excitations greater than 0.198180 Printed all double excitations greater than 0.005383 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6199 % Double Excitation Contribution : 3.3801 % ||T1||/||T2|| : 5.3464 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.693699 | | 7 2 | 1 1 | 4 | | 0.693699 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.072840 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.049437 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.072840 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.049437 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.196591 Printed all double excitations greater than 0.036770 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.2116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6708 % Double Excitation Contribution : 99.3292 % ||T1||/||T2|| : 0.0822 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.042739 | | 7 2 | 1 1 | 4 | | 0.042737 | | 8 1 | 1 3 | 3 | | 0.054113 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | -0.686068 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | -0.686157 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.016381 Printed all double excitations greater than 0.199328 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= 0.160040 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170657 4.643821 2 0.190696 5.189112 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= 0.190696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169694 4.617611 2 0.189759 5.163602 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= 0.189759 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.169723 4.618397 2 0.189787 5.164367 Converged root to diff. -0.000028 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.925273784905087 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6184 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9547 % Double Excitation Contribution : 2.0453 % ||T1||/||T2|| : 6.9204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.697705 | | 7 2 | 1 1 | 4 | | -0.697705 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006184 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006184 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010412 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010412 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.012680 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007612 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.012680 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007612 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014349 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014349 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012211 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027256 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.008676 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.026043 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.011771 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014458 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016814 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016098 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012211 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.026043 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.011771 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027256 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.008676 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014458 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016098 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016814 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010096 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010096 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022554 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022554 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007164 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006589 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008839 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.006513 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013804 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008839 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006029 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005979 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010932 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006650 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007651 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010932 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024625 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009061 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007651 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024625 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006650 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008189 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006206 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022554 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022554 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007164 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006589 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.006513 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013804 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008839 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008839 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006029 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006650 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005979 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010932 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007651 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010932 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009061 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024625 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006650 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007651 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024625 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008189 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006206 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012211 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013433 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006896 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014458 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007838 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012027 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.012701 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008643 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019574 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008142 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007166 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007003 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012220 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.009990 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020290 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008671 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006584 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006927 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013433 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006896 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012220 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012211 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.009990 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.012701 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008643 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020290 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008142 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007166 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007003 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006927 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006584 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014458 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019574 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007838 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012027 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008671 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.197944 Printed all double excitations greater than 0.005721 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.1644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4062 % Double Excitation Contribution : 3.5938 % ||T1||/||T2|| : 5.1793 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.692514 | | 7 2 | 1 1 | 4 | | 0.692514 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.070926 | | 6 4 1 2 | 1 1 2 1 | 4 7 | 430 | 0.048043 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | 0.070926 | | 7 1 1 2 | 1 1 2 1 | 4 7 | 790 | 0.048043 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.196373 Printed all double excitations greater than 0.037915 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.169723 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170358 4.635666 Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.170358 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.170339 4.635148 Converged root to diff. 0.000019 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.944722216502740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6351 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9493 % Double Excitation Contribution : 2.0507 % ||T1||/||T2|| : 6.9112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.697676 | | 7 2 | 1 1 | 4 | | -0.697676 | +-----------------------------------------------------------------------------+ | 5 4 1 1 | 2 1 2 3 | 8 3 | 76 | -0.006183 | | 5 4 1 1 | 4 1 2 3 | 10 3 | 78 | 0.006183 | | 7 4 3 1 | 3 1 1 2 | 24 2 | 58 | 0.010422 | | 1 4 5 1 | 2 1 1 2 | 26 2 | 60 | -0.010422 | | 5 3 1 2 | 4 1 2 1 | 10 4 | 112 | -0.012719 | | 5 3 1 2 | 5 1 2 1 | 11 4 | 113 | 0.007627 | | 5 3 1 2 | 6 1 2 1 | 12 4 | 114 | 0.012719 | | 5 3 1 2 | 1 1 3 1 | 13 4 | 115 | -0.007627 | | 6 3 2 2 | 1 1 1 1 | 19 4 | 121 | 0.014353 | | 6 3 2 2 | 3 1 1 1 | 21 4 | 123 | -0.014353 | | 1 3 5 2 | 4 2 1 1 | 28 5 | 164 | 0.012211 | | 1 3 5 2 | 1 2 2 1 | 30 5 | 166 | -0.027401 | | 1 3 5 2 | 2 2 2 1 | 31 5 | 167 | 0.008729 | | 1 3 5 2 | 3 2 2 1 | 32 5 | 168 | 0.026168 | | 1 3 5 2 | 4 2 2 1 | 33 5 | 169 | -0.011819 | | 5 2 1 3 | 1 1 1 1 | 1 6 | 171 | 0.014458 | | 5 2 1 3 | 5 1 1 1 | 5 6 | 175 | 0.016813 | | 5 2 1 3 | 1 1 2 1 | 7 6 | 177 | -0.016094 | | 6 2 2 3 | 3 1 1 1 | 21 6 | 191 | -0.012211 | | 7 2 3 3 | 2 1 1 1 | 23 6 | 193 | -0.026168 | | 7 2 3 3 | 3 1 1 1 | 24 6 | 194 | 0.011819 | | 1 2 5 3 | 1 1 1 1 | 25 6 | 195 | 0.027401 | | 1 2 5 3 | 2 1 1 1 | 26 6 | 196 | -0.008729 | | 1 2 5 3 | 4 1 1 1 | 28 6 | 198 | -0.014458 | | 1 2 5 3 | 3 1 2 1 | 32 6 | 202 | 0.016094 | | 1 2 5 3 | 5 1 2 1 | 34 6 | 204 | -0.016813 | | 1 8 5 5 | 3 1 1 1 | 27 8 | 265 | 0.010100 | | 1 8 5 5 | 5 1 1 1 | 29 8 | 267 | -0.010100 | | 6 3 1 1 | 1 2 1 2 | 1 4 | 367 | 0.022555 | | 6 3 1 1 | 1 2 2 2 | 4 4 | 370 | 0.022555 | | 5 3 2 1 | 1 2 1 2 | 10 4 | 376 | 0.007164 | | 5 3 2 1 | 3 2 1 3 | 12 6 | 418 | 0.006588 | | 5 3 2 1 | 6 2 1 3 | 15 6 | 421 | 0.008843 | | 2 3 5 1 | 2 1 1 2 | 18 3 | 364 | -0.006514 | | 2 3 5 1 | 2 1 2 2 | 20 3 | 366 | 0.013805 | | 2 3 5 1 | 2 2 1 3 | 18 6 | 424 | 0.008843 | | 6 4 1 2 | 3 1 2 1 | 6 7 | 432 | 0.006030 | | 6 1 1 3 | 3 2 2 1 | 6 9 | 472 | 0.005976 | | 6 1 1 3 | 3 2 3 1 | 9 9 | 475 | -0.010937 | | 6 1 1 3 | 2 5 1 1 | 2 12 | 528 | 0.006650 | | 6 1 1 3 | 1 5 3 1 | 7 12 | 533 | 0.007647 | | 5 1 2 3 | 3 2 1 1 | 12 9 | 478 | -0.010937 | | 5 1 2 3 | 3 5 1 1 | 12 12 | 538 | 0.024626 | | 2 1 5 3 | 2 1 2 1 | 20 8 | 466 | -0.009062 | | 6 7 1 5 | 1 3 1 1 | 1 15 | 587 | -0.007647 | | 6 7 1 5 | 3 3 2 1 | 6 15 | 592 | -0.024626 | | 8 7 3 5 | 1 2 1 1 | 16 14 | 582 | -0.006650 | | 2 7 5 5 | 2 2 2 2 | 20 17 | 646 | 0.008193 | | 2 7 5 5 | 2 3 1 2 | 18 18 | 664 | -0.006207 | | 7 2 1 1 | 3 2 1 2 | 3 4 | 729 | 0.022555 | | 7 2 1 1 | 3 2 2 2 | 6 4 | 732 | -0.022555 | | 8 2 2 1 | 1 2 1 2 | 10 4 | 736 | -0.007164 | | 5 2 3 1 | 2 2 1 3 | 12 6 | 778 | -0.006588 | | 3 2 5 1 | 2 1 1 2 | 18 3 | 724 | 0.006514 | | 3 2 5 1 | 2 1 2 2 | 20 3 | 726 | -0.013805 | | 3 2 5 1 | 1 2 1 3 | 17 6 | 783 | 0.008843 | | 3 2 5 1 | 2 2 2 3 | 20 6 | 786 | -0.008843 | | 7 1 1 2 | 3 1 2 1 | 6 7 | 792 | -0.006030 | | 7 1 1 2 | 2 3 3 1 | 8 9 | 834 | 0.006650 | | 7 1 1 2 | 1 4 2 1 | 4 10 | 850 | -0.005976 | | 7 1 1 2 | 3 4 3 1 | 9 10 | 855 | -0.010937 | | 5 1 3 2 | 2 3 1 1 | 12 9 | 838 | 0.007647 | | 5 1 3 2 | 2 4 1 1 | 12 10 | 858 | 0.010937 | | 3 1 5 2 | 2 2 2 1 | 20 8 | 826 | 0.009062 | | 3 1 5 2 | 2 3 1 1 | 18 9 | 844 | 0.024626 | | 3 4 5 3 | 2 1 2 1 | 20 12 | 906 | 0.006650 | | 7 6 1 5 | 1 1 2 1 | 4 13 | 910 | 0.007647 | | 8 6 2 5 | 1 1 1 1 | 10 13 | 916 | 0.024626 | | 3 6 5 5 | 2 2 2 2 | 20 17 | 1006 | -0.008193 | | 3 6 5 5 | 2 3 1 2 | 18 18 | 1024 | 0.006207 | | 8 1 1 1 | 1 5 2 2 | 2 10 | 1127 | 0.012211 | | 8 1 1 1 | 1 1 1 3 | 1 11 | 1137 | -0.013598 | | 8 1 1 1 | 1 1 2 3 | 2 11 | 1138 | 0.006952 | | 8 1 1 1 | 1 2 1 3 | 1 12 | 1148 | 0.014458 | | 8 1 1 1 | 1 3 3 3 | 3 13 | 1161 | 0.007839 | | 7 1 2 1 | 1 3 1 3 | 4 13 | 1162 | 0.012025 | | 6 1 3 1 | 3 1 1 3 | 9 11 | 1145 | 0.012634 | | 6 1 3 1 | 3 2 1 3 | 9 12 | 1156 | 0.008645 | | 6 1 3 1 | 2 3 1 3 | 8 13 | 1166 | 0.019568 | | 6 1 3 1 | 1 4 1 3 | 7 14 | 1176 | 0.008140 | | 6 1 3 1 | 2 4 1 3 | 8 14 | 1177 | 0.007169 | | 6 1 3 1 | 3 4 1 3 | 9 14 | 1178 | -0.007003 | | 4 1 5 1 | 1 5 1 2 | 10 10 | 1135 | -0.012364 | | 4 1 5 1 | 1 5 2 2 | 11 10 | 1136 | 0.010042 | | 4 1 5 1 | 1 3 1 3 | 10 13 | 1168 | 0.020287 | | 7 2 2 2 | 2 2 1 1 | 5 17 | 1207 | 0.008673 | | 6 2 3 2 | 1 1 1 1 | 7 16 | 1198 | 0.006581 | | 6 2 3 2 | 3 1 1 1 | 9 16 | 1200 | 0.006924 | | 7 3 2 3 | 1 2 1 1 | 4 19 | 1228 | 0.013598 | | 7 3 2 3 | 2 2 1 1 | 5 19 | 1229 | -0.006952 | | 7 3 2 3 | 3 2 1 1 | 6 19 | 1230 | 0.012364 | | 6 3 3 3 | 1 1 1 1 | 7 18 | 1220 | 0.012211 | | 6 3 3 3 | 1 2 1 1 | 7 19 | 1231 | -0.010042 | | 8 5 1 5 | 1 1 3 1 | 3 20 | 1238 | -0.012634 | | 8 5 1 5 | 1 2 3 1 | 3 21 | 1249 | -0.008645 | | 8 5 1 5 | 1 3 2 1 | 2 22 | 1259 | -0.020287 | | 8 5 1 5 | 1 4 1 1 | 1 23 | 1269 | -0.008140 | | 8 5 1 5 | 1 4 2 1 | 2 23 | 1270 | -0.007169 | | 8 5 1 5 | 1 4 3 1 | 3 23 | 1271 | 0.007003 | | 8 5 1 5 | 1 6 1 1 | 1 25 | 1291 | -0.006924 | | 8 5 1 5 | 1 6 3 1 | 3 25 | 1293 | -0.006581 | | 7 5 2 5 | 3 1 1 1 | 6 20 | 1241 | 0.014458 | | 7 5 2 5 | 1 3 1 1 | 4 22 | 1261 | -0.019568 | | 6 5 3 5 | 2 2 1 1 | 8 21 | 1254 | -0.007839 | | 6 5 3 5 | 3 2 1 1 | 9 21 | 1255 | -0.012025 | | 4 5 5 5 | 1 6 1 1 | 10 25 | 1300 | -0.008673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9958 Printed all single excitations greater than 0.197939 Printed all double excitations greater than 0.005728 ******************************************************************************* -------------------------- Symmetry class Nr.: 8 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2745 Converging for 3 roots. Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 8 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.725882 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1065053379 2.8981576702 2 0.1364432761 3.7128104085 3 0.6259934351 17.0341478758 Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 8 1 -109.008555434423684 @@ 8 2 -108.978617496243643 @@ 8 3 -108.489067337219339 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.8982 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4837 % Double Excitation Contribution (+/-): 0.0841 % / 0.4322 % ||T1||/||T2|| : 13.8810 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702405 | | 7 2 | 1 1 | 4 | | 0.702405 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015957 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015957 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199483 Printed all double excitations greater than 0.014371 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9918 % Double Excitation Contribution (+/-): 0.1011 % / 0.9071 % ||T1||/||T2|| : 9.9089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701488 | | 7 2 | 1 1 | 4 | | -0.701488 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.037025 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.026332 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.037025 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.026332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9941 Printed all single excitations greater than 0.198989 Printed all double excitations greater than 0.020082 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0652 % Double Excitation Contribution (+/-): 0.4038 % / 98.5310 % ||T1||/||T2|| : 0.1038 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.033491 | | 8 1 | 1 3 | 3 | | -0.096004 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692399 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.020642 Printed all double excitations greater than 0.198932 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= 0.625993 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111148 3.024495 2 0.141352 3.846397 3 0.630667 17.161317 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= 0.630667 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110957 3.019295 2 0.141146 3.840783 3 0.630456 17.155589 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= 0.630456 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.110966 3.019530 2 0.141155 3.841029 3 0.630466 17.155843 Converged root to diff. -0.000009 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 3 -108.484595119983226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4804 % Double Excitation Contribution (+/-): 0.0829 % / 0.4367 % ||T1||/||T2|| : 13.8370 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702320 | | 7 2 | 1 1 | 4 | | 0.702320 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015926 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9935 Printed all single excitations greater than 0.199480 Printed all double excitations greater than 0.014416 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9943 % Double Excitation Contribution (+/-): 0.0999 % / 0.9058 % ||T1||/||T2|| : 9.9216 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701430 | | 7 2 | 1 1 | 4 | | -0.701430 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.036766 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.025997 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.036766 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.025997 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198992 Printed all double excitations greater than 0.020057 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.1558 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.0780 % Double Excitation Contribution (+/-): 0.4044 % / 98.5176 % ||T1||/||T2|| : 0.1044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 5 | 1 2 | 11 | | 0.033825 | | 8 1 | 1 3 | 3 | | -0.096551 | +-----------------------------------------------------------------------------+ | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.692230 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | -0.692230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.020766 Printed all double excitations greater than 0.198919 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= 0.141155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125007 3.401604 2 0.156443 4.257020 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= 0.156443 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124707 3.393438 2 0.156108 4.247922 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= 0.156108 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124713 3.393618 2 0.156115 4.248116 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 2 -108.958945381089265 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4711 % Double Excitation Contribution (+/-): 0.0794 % / 0.4495 % ||T1||/||T2|| : 13.7139 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702045 | | 7 2 | 1 1 | 4 | | 0.702045 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015801 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014545 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0073 % Double Excitation Contribution (+/-): 0.0961 % / 0.8965 % ||T1||/||T2|| : 9.9869 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.701241 | | 7 2 | 1 1 | 4 | | -0.701241 | +-----------------------------------------------------------------------------+ | 5 3 2 1 | 1 2 1 2 | 10 4 | (-) 376 | -0.035723 | | 6 4 1 2 | 1 1 2 1 | 4 7 | (-) 430 | -0.024753 | | 8 2 2 1 | 1 2 1 2 | 10 4 | (-) 736 | 0.035723 | | 7 1 1 2 | 1 1 2 1 | 4 7 | (-) 790 | 0.024753 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.199005 Printed all double excitations greater than 0.019927 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124713 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125321 3.410170 Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125321 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125310 3.409856 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 8 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 8 1 -108.989750862671485 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4099 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4705 % Double Excitation Contribution (+/-): 0.0793 % / 0.4502 % ||T1||/||T2|| : 13.7060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 6 3 | 1 1 | 7 | | 0.702033 | | 7 2 | 1 1 | 4 | | 0.702033 | +-----------------------------------------------------------------------------+ | 2 1 5 3 | 2 2 1 1 | 18 9 | (-) 484 | -0.015793 | | 5 1 3 2 | 6 4 1 1 | 16 10 | (-) 862 | -0.015793 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014553 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -108.6499349191 Total MP2 energy: -109.1557582165 Total CC2 energy: -109.1878042929 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.6726923 | 18.30489 | 147638.888 | 86.19 | | ^1Ag | 2 | 0.8362185 | 22.75466 | 183528.749 | 38.75 | | ^1Ag | 3 | 0.8709203 | 23.69895 | 191144.909 | 43.21 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.6148967 | 16.73219 | 134954.222 | 95.94 | | ^3Ag | 2 | 0.8703924 | 23.68458 | 191029.040 | 73.64 | | ^3Ag | 3 | 0.8784507 | 23.90386 | 192797.651 | 63.80 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.4718481 | 12.83964 | 103558.692 | 81.51 | | ^1B3u | 2 | 0.9439028 | 25.68490 | 207162.718 | 73.98 | | ^1B3u | 3 | 1.0244686 | 27.87721 | 224844.860 | 88.55 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3958664 | 10.77207 | 86882.635 | 96.08 | | ^3B3u | 2 | 0.9140727 | 24.87318 | 200615.768 | 85.64 | | ^3B3u | 3 | 0.9984843 | 27.17014 | 219141.964 | 97.01 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.4718481 | 12.83964 | 103558.681 | 81.51 | | ^1B2u | 2 | 0.9439028 | 25.68490 | 207162.712 | 73.98 | | ^1B2u | 3 | 1.0244679 | 27.87719 | 224844.706 | 88.55 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3958666 | 10.77208 | 86882.671 | 96.08 | | ^3B2u | 2 | 0.9140732 | 24.87320 | 200615.867 | 85.64 | | ^3B2u | 3 | 0.9984856 | 27.17018 | 219142.266 | 97.01 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.8709198 | 23.69893 | 191144.810 | 28.29 | | ^1B1g | 2 | 0.8786531 | 23.90937 | 192842.072 | 27.62 | | ^1B1g | 3 | 0.9580391 | 26.06957 | 210265.279 | 0.00 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.8775640 | 23.87973 | 192603.033 | 60.19 | | ^3B1g | 2 | 0.8784507 | 23.90386 | 192797.644 | 63.80 | | ^3B1g | 3 | 0.9580383 | 26.06955 | 210265.107 | 0.00 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2777303 | 7.55743 | 60954.752 | 97.47 | | ^1B1u | 2 | 0.3772975 | 10.26679 | 82807.235 | 96.57 | | ^1B1u | 3 | 0.5856223 | 15.93559 | 128529.244 | 93.53 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.1531356 | 4.16703 | 33609.385 | 99.45 | | ^3B1u | 2 | 0.2030754 | 5.52596 | 44569.891 | 99.42 | | ^3B1u | 3 | 0.4015010 | 10.92540 | 88119.284 | 98.63 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2417048 | 6.57712 | 53048.079 | 94.28 | | ^1B2g | 2 | 0.4855434 | 13.21231 | 106564.457 | 97.65 | | ^1B2g | 3 | 0.7406235 | 20.15339 | 162548.078 | 82.24 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.2030259 | 5.52462 | 44559.041 | 98.45 | | ^3B2g | 2 | 0.4348236 | 11.83215 | 95432.754 | 99.35 | | ^3B2g | 3 | 0.7173360 | 19.51971 | 157437.061 | 96.83 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2417048 | 6.57712 | 53048.079 | 94.28 | | ^1B3g | 2 | 0.4855434 | 13.21231 | 106564.457 | 97.65 | | ^1B3g | 3 | 0.7406235 | 20.15339 | 162548.078 | 82.24 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.2030259 | 5.52462 | 44559.041 | 98.45 | | ^3B3g | 2 | 0.4348236 | 11.83215 | 95432.754 | 99.35 | | ^3B3g | 3 | 0.7173360 | 19.51971 | 157437.061 | 96.83 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.2480481 | 6.74973 | 54440.270 | 98.03 | | ^1Au | 2 | 0.2777303 | 7.55742 | 60954.744 | 97.47 | | ^1Au | 3 | 1.1237238 | 30.57808 | 246628.862 | 89.09 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.2030671 | 5.52574 | 44568.078 | 99.42 | | ^3Au | 2 | 0.2425531 | 6.60021 | 53234.259 | 99.22 | | ^3Au | 3 | 1.1172189 | 30.40107 | 245201.212 | 97.13 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.5151120163 2 ^1Ag -108.3515857744 3 ^1Ag -108.3168839961 1 ^3Ag -108.5729076097 2 ^3Ag -108.3174119336 3 ^3Ag -108.3093535524 1 ^1B3u -108.7159561685 2 ^1B3u -108.2439014902 3 ^1B3u -108.1633357217 1 ^3B3u -108.7919378786 2 ^3B3u -108.2737315904 3 ^3B3u -108.1893200262 1 ^1B2u -108.7159562215 2 ^1B2u -108.2439015159 3 ^1B2u -108.1633364233 1 ^3B2u -108.7919377127 2 ^3B2u -108.2737311359 3 ^3B2u -108.1893186504 1 ^1B1g -108.3168844471 2 ^1B1g -108.3091511547 3 ^1B1g -108.2297651804 1 ^3B1g -108.3102402956 2 ^3B1g -108.3093535814 3 ^3B1g -108.2297659648 1 ^1B1u -108.9100740039 2 ^1B1u -108.8105067637 3 ^1B1u -108.6021819605 1 ^3B1u -109.0346686677 2 ^3B1u -108.9847289270 3 ^3B1u -108.7863032908 1 ^1B2g -108.9460994597 2 ^1B2g -108.7022608942 3 ^1B2g -108.4471807494 1 ^3B2g -108.9847783612 2 ^3B2g -108.7529806680 3 ^3B2g -108.4704682548 1 ^1B3g -108.9460994597 2 ^1B3g -108.7022608942 3 ^1B3g -108.4471807494 1 ^3B3g -108.9847783612 2 ^3B3g -108.7529806680 3 ^3B3g -108.4704682548 1 ^1Au -108.9397561674 2 ^1Au -108.9100740403 3 ^1Au -108.0640805025 1 ^3Au -108.9847371842 2 ^3Au -108.9452511583 3 ^3Au -108.0705853579 Total SCF energy: -108.6499349191 Total RSTAR energy: -109.1878042929 Total CCSD energy: -109.0778200033 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2977779 | 8.10295 | 65354.690 | 0.55 | | ^1Ag | 2 | 0.3647112 | 9.92430 | 80044.852 | 0.00 | | ^1Ag | 3 | 0.4414342 | 12.01204 | 96883.609 | 0.09 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2965864 | 8.07053 | 65093.185 | 0.09 | | ^3Ag | 2 | 0.4875230 | 13.26618 | 106998.940 | 3.41 | | ^3Ag | 3 | 0.4947850 | 13.46378 | 108592.744 | 5.40 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3808614 | 10.36377 | 83589.425 | 27.62 | | ^1B3u | 2 | 0.4907485 | 13.35395 | 107706.839 | 19.80 | | ^1B3u | 3 | 0.5216864 | 14.19581 | 114496.937 | 50.93 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.3640108 | 9.90524 | 79891.141 | 1.47 | | ^3B3u | 2 | 0.3721704 | 10.12727 | 81681.960 | 83.16 | | ^3B3u | 3 | 0.4347822 | 11.83103 | 95423.672 | 47.33 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3808614 | 10.36377 | 83589.425 | 27.62 | | ^1B2u | 2 | 0.4907485 | 13.35395 | 107706.839 | 19.80 | | ^1B2u | 3 | 0.5216864 | 14.19581 | 114496.937 | 50.93 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.3640108 | 9.90524 | 79891.141 | 1.47 | | ^3B2u | 2 | 0.3721704 | 10.12727 | 81681.960 | 83.16 | | ^3B2u | 3 | 0.4347822 | 11.83103 | 95423.672 | 47.33 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3647111 | 9.92429 | 80044.831 | 0.00 | | ^1B1g | 2 | 0.4414342 | 12.01204 | 96883.609 | 0.04 | | ^1B1g | 3 | 0.4461465 | 12.14026 | 97917.844 | 1.67 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2965864 | 8.07053 | 65093.199 | 0.09 | | ^3B1g | 2 | 0.3566589 | 9.70518 | 78277.579 | 0.32 | | ^3B1g | 3 | 0.4657871 | 12.67471 | 102228.456 | 3.91 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.2153227 | 5.85923 | 47257.874 | 95.83 | | ^1B1u | 2 | 0.3435349 | 9.34806 | 75397.189 | 95.93 | | ^1B1u | 3 | 0.6470361 | 17.60675 | 142008.009 | 90.93 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0602731 | 1.64011 | 13228.412 | 99.51 | | ^3B1u | 2 | 0.1346177 | 3.66313 | 29545.175 | 99.43 | | ^3B1u | 3 | 0.3612034 | 9.82884 | 79274.974 | 98.91 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.2090987 | 5.68987 | 45891.870 | 94.50 | | ^1B2g | 2 | 0.4209078 | 11.45348 | 92378.579 | 96.12 | | ^1B2g | 3 | 0.6224720 | 16.93832 | 136616.811 | 49.67 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1625448 | 4.42307 | 35674.457 | 98.87 | | ^3B2g | 2 | 0.3679658 | 10.01286 | 80759.155 | 99.15 | | ^3B2g | 3 | 0.6292697 | 17.12330 | 138108.737 | 68.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.2090987 | 5.68987 | 45891.870 | 94.50 | | ^1B3g | 2 | 0.4209078 | 11.45348 | 92378.579 | 96.12 | | ^1B3g | 3 | 0.6224720 | 16.93832 | 136616.811 | 49.67 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1625448 | 4.42307 | 35674.457 | 98.87 | | ^3B3g | 2 | 0.3679658 | 10.01286 | 80759.155 | 99.15 | | ^3B3g | 3 | 0.6292697 | 17.12330 | 138108.737 | 68.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1931275 | 5.25527 | 42386.583 | 97.33 | | ^1Au | 2 | 0.2153227 | 5.85923 | 47257.876 | 95.83 | | ^1Au | 3 | 0.9311254 | 25.33721 | 204358.392 | 0.54 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1346168 | 3.66311 | 29544.977 | 99.43 | | ^3Au | 2 | 0.1732971 | 4.71565 | 38034.316 | 99.02 | | ^3Au | 3 | 0.7258824 | 19.75227 | 159312.781 | 1.47 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.7800421241 2 ^1Ag -108.7131088209 3 ^1Ag -108.6363857974 1 ^3Ag -108.7812336250 2 ^3Ag -108.5902969571 3 ^3Ag -108.5830350490 1 ^1B3u -108.6969585573 2 ^1B3u -108.5870715302 3 ^1B3u -108.5561335684 1 ^3B3u -108.7138091778 2 ^3B3u -108.7056496075 3 ^3B3u -108.6430377567 1 ^1B2u -108.6969585573 2 ^1B2u -108.5870715303 3 ^1B2u -108.5561335674 1 ^3B2u -108.7138091780 2 ^3B2u -108.7056496073 3 ^3B2u -108.6430377566 1 ^1B1g -108.7131089139 2 ^1B1g -108.6363857943 3 ^1B1g -108.6316734730 1 ^3B1g -108.7812335650 2 ^3B1g -108.7211611063 3 ^3B1g -108.6120328811 1 ^1B1u -108.8624972827 2 ^1B1u -108.7342851300 3 ^1B1u -108.4307839011 1 ^3B1u -109.0175469249 2 ^3B1u -108.9432022778 3 ^3B1u -108.7166166430 1 ^1B2g -108.8687212541 2 ^1B2g -108.6569122249 3 ^1B2g -108.4553480043 1 ^3B2g -108.9152752172 2 ^3B2g -108.7098542144 3 ^3B2g -108.4485502883 1 ^1B3g -108.8687212541 2 ^1B3g -108.6569122249 3 ^1B3g -108.4553480043 1 ^3B3g -108.9152752172 2 ^3B3g -108.7098542144 3 ^3B3g -108.4485502883 1 ^1Au -108.8846925183 2 ^1Au -108.8624972732 3 ^1Au -108.1466946495 1 ^3Au -108.9432031837 2 ^3Au -108.9045229086 3 ^3Au -108.3519375546 Total SCF energy: -108.6499349191 Total RSTAR energy: -109.0778200033 Total CC3 energy: -109.1150607723 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1Ag | 1 | 0.2460586 | 6.69560 | 54003.630 | 0.42 | | ^1Ag | 2 | 0.3209808 | 8.73433 | 70447.133 | 0.00 | | ^1Ag | 3 | 0.3795619 | 10.32840 | 83304.200 | 0.18 | +-----------------------------------------------------------------------------+ | ^3Ag | 1 | 0.2485213 | 6.76261 | 54544.119 | 0.09 | | ^3Ag | 2 | 0.4205043 | 11.44250 | 92290.028 | 1.54 | | ^3Ag | 3 | 0.4239100 | 11.53518 | 93037.496 | 3.19 | +-----------------------------------------------------------------------------+ | ^1B3u | 1 | 0.3169527 | 8.62472 | 69563.083 | 12.75 | | ^1B3u | 2 | 0.3779249 | 10.28386 | 82944.919 | 0.02 | | ^1B3u | 3 | 0.4224227 | 11.49471 | 92711.060 | 2.82 | +-----------------------------------------------------------------------------+ | ^3B3u | 1 | 0.2911375 | 7.92225 | 63897.284 | 2.08 | | ^3B3u | 2 | 0.3233615 | 8.79911 | 70969.648 | 39.63 | | ^3B3u | 3 | 0.3490893 | 9.49920 | 76616.250 | 0.11 | +-----------------------------------------------------------------------------+ | ^1B2u | 1 | 0.3169527 | 8.62472 | 69563.083 | 12.75 | | ^1B2u | 2 | 0.3779249 | 10.28386 | 82944.921 | 0.02 | | ^1B2u | 3 | 0.4224227 | 11.49471 | 92711.060 | 2.82 | +-----------------------------------------------------------------------------+ | ^3B2u | 1 | 0.2911375 | 7.92225 | 63897.287 | 2.08 | | ^3B2u | 2 | 0.3233586 | 8.79904 | 70969.015 | 39.62 | | ^3B2u | 3 | 0.3490919 | 9.49927 | 76616.811 | 0.11 | +-----------------------------------------------------------------------------+ | ^1B1g | 1 | 0.3209793 | 8.73429 | 70446.820 | 0.00 | | ^1B1g | 2 | 0.3795626 | 10.32842 | 83304.351 | 0.09 | | ^1B1g | 3 | 0.3936777 | 10.71252 | 86402.267 | 0.83 | +-----------------------------------------------------------------------------+ | ^3B1g | 1 | 0.2485209 | 6.76260 | 54544.039 | 0.09 | | ^3B1g | 2 | 0.3000768 | 8.16550 | 65859.243 | 0.26 | | ^3B1g | 3 | 0.4046653 | 11.01150 | 88813.759 | 1.33 | +-----------------------------------------------------------------------------+ | ^1B1u | 1 | 0.1897881 | 5.16440 | 41653.679 | 96.41 | | ^1B1u | 2 | 0.2723315 | 7.41052 | 59769.853 | 96.71 | | ^1B1u | 3 | 0.5417136 | 14.74078 | 118892.381 | 91.16 | +-----------------------------------------------------------------------------+ | ^3B1u | 1 | 0.0650130 | 1.76909 | 14268.705 | 99.48 | | ^3B1u | 2 | 0.1253172 | 3.41005 | 27503.939 | 99.47 | | ^3B1u | 3 | 0.3527255 | 9.59815 | 77414.301 | 98.77 | +-----------------------------------------------------------------------------+ | ^1B2g | 1 | 0.1972031 | 5.36617 | 43281.079 | 94.31 | | ^1B2g | 2 | 0.3984273 | 10.84176 | 87444.680 | 95.73 | | ^1B2g | 3 | 0.5579158 | 15.18166 | 122448.366 | 34.67 | +-----------------------------------------------------------------------------+ | ^3B2g | 1 | 0.1541940 | 4.19583 | 33841.676 | 98.84 | | ^3B2g | 2 | 0.3524113 | 9.58960 | 77345.338 | 99.09 | | ^3B2g | 3 | 0.5480801 | 14.91402 | 120289.677 | 16.44 | +-----------------------------------------------------------------------------+ | ^1B3g | 1 | 0.1972031 | 5.36617 | 43281.079 | 94.31 | | ^1B3g | 2 | 0.3984273 | 10.84176 | 87444.680 | 95.73 | | ^1B3g | 3 | 0.5579158 | 15.18166 | 122448.366 | 34.67 | +-----------------------------------------------------------------------------+ | ^3B3g | 1 | 0.1541940 | 4.19583 | 33841.676 | 98.84 | | ^3B3g | 2 | 0.3524113 | 9.58960 | 77345.338 | 99.09 | | ^3B3g | 3 | 0.5480801 | 14.91402 | 120289.677 | 16.44 | +-----------------------------------------------------------------------------+ | ^1Au | 1 | 0.1703386 | 4.63515 | 37384.991 | 97.95 | | ^1Au | 2 | 0.1897870 | 5.16437 | 41653.429 | 96.41 | | ^1Au | 3 | 0.7795123 | 21.21161 | 171083.166 | 0.67 | +-----------------------------------------------------------------------------+ | ^3Au | 1 | 0.1253099 | 3.40986 | 27502.346 | 99.47 | | ^3Au | 2 | 0.1561154 | 4.24812 | 34263.368 | 99.01 | | ^3Au | 3 | 0.6304657 | 17.15584 | 138371.215 | 1.08 | +=============================================================================+ Total energies in Hartree: 1 ^1Ag -108.8690021262 2 ^1Ag -108.7940800119 3 ^1Ag -108.7354989078 1 ^3Ag -108.8665394760 2 ^3Ag -108.6945564608 3 ^3Ag -108.6911507463 1 ^1B3u -108.7981080417 2 ^1B3u -108.7371359116 3 ^1B3u -108.6926380955 1 ^3B3u -108.8239233207 2 ^3B3u -108.7916992607 3 ^3B3u -108.7659714477 1 ^1B2u -108.7981080416 2 ^1B2u -108.7371358992 3 ^1B2u -108.6926380996 1 ^3B2u -108.8239233088 2 ^3B2u -108.7917021466 3 ^3B2u -108.7659688927 1 ^1B1g -108.7940814380 2 ^1B1g -108.7354982165 3 ^1B1g -108.7213830754 1 ^3B1g -108.8665398440 2 ^3B1g -108.8149839768 3 ^3B1g -108.7103955059 1 ^1B1u -108.9252726449 2 ^1B1u -108.8427292835 3 ^1B1u -108.5733472183 1 ^3B1u -109.0500477664 2 ^3B1u -108.9897436059 3 ^3B1u -108.7623352615 1 ^1B2g -108.9178576633 2 ^1B2g -108.7166334915 3 ^1B2g -108.5571449612 1 ^3B2g -108.9608667477 2 ^3B2g -108.7626494789 3 ^3B2g -108.5669806717 1 ^1B3g -108.9178576633 2 ^1B3g -108.7166334915 3 ^1B3g -108.5571449612 1 ^3B3g -108.9608667477 2 ^3B3g -108.7626494789 3 ^3B3g -108.5669806717 1 ^1Au -108.9447222165 2 ^1Au -108.9252737849 3 ^1Au -108.3355485051 1 ^3Au -108.9897508627 2 ^3Au -108.9589453811 3 ^3Au -108.4845951200 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 2013.541 447.850 Date and time (Linux) : Wed Oct 9 08:33:35 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 33 minutes 34 seconds Total wall time used in DALTON: 7 minutes 28 seconds Date and time (Linux) : Wed Oct 9 08:33:35 2019 Host name : nazare087.cluster