************************************************************************ *************** 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 17:22:11 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 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 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.500 ******************************************************************* *********** 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: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 3.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 3 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" Atomic type no. 2 -------------------- Nuclear charge: 1.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 1 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ" 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: C(oo,v) Symmetry Independent Centres ---------------------------- 3 : 0.00000000 0.00000000 -0.18840597 Isotope 1 1 : 0.00000000 0.00000000 1.31159403 Isotope 1 The following elements were found: X Y SYMGRP: Point group information ------------------------------- @ Full point group is: C(oo,v) @ Represented as: C2v @ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2 * The point group was generated by: Reflection in the yz-plane Reflection in the xz-plane * Group multiplication table | E C2z Oxz Oyz -----+-------------------- E | E C2z Oxz Oyz C2z | C2z E Oyz Oxz Oxz | Oxz Oyz E C2z Oyz | Oyz Oxz C2z E * Character table | E C2z Oxz Oyz -----+-------------------- A1 | 1 1 1 1 B1 | 1 -1 1 -1 B2 | 1 -1 -1 1 A2 | 1 1 -1 -1 * Direct product table | A1 B1 B2 A2 -----+-------------------- A1 | A1 B1 B2 A2 B1 | B1 A1 A2 B2 B2 | B2 A2 A1 B1 A2 | A2 B2 B1 A1 Isotopic Masses --------------- Li 7.016005 H 1.007825 Total mass: 8.023830 amu Natural abundance: 92.486 % Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000 Atoms and basis sets -------------------- Number of atom types : 2 Total number of atoms: 2 Basis set used is "cc-pVTZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f] H 1 1.0000 17 15 [5s2p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 4.0000 65 50 ---------------------------------------------------------------------- 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 Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1884059732 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3115940268 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.555237 0.000000 1.000000 0.000000 IC 0.555237 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 910204.79 MHz ( 30.361164 cm-1) @ Nuclear repulsion energy : 2.000000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (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 -------------------------------------- au Debye C m (/(10**-30) z 0.74637611 1.89709871 6.32804016 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 190386 ( 23.4% ) HERMIT - Megabytes written: 2.185 Time used in TWOINT is 0.25 seconds Total CPU time used in HERMIT: 0.27 seconds Total wall time used in HERMIT: 0.07 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.557602 -0.520909 -0.156203 -0.069286 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:22:11 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/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 EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ 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 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 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 4 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 -7.68540427866 1.06D+00 -7.69D+00 2 0 0 0 Virial theorem: -V/T = 1.861596 @ MULPOP Li 0.48; H -0.48; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.73076476141 2.06D-01 -4.54D-02 2 0 0 0 Virial theorem: -V/T = 1.898838 @ MULPOP Li -0.12; H 0.12; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.73686992018 6.23D-02 -6.11D-03 2 0 0 0 Virial theorem: -V/T = 1.903009 @ MULPOP Li -0.27; H 0.27; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.73836350940 2.26D-02 -1.49D-03 2 0 0 0 Virial theorem: -V/T = 1.904373 @ MULPOP Li -0.27; H 0.27; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.73869193550 4.91D-03 -3.28D-04 2 0 0 0 Virial theorem: -V/T = 1.904836 @ MULPOP Li -0.26; H 0.26; ----------------------------------------------------------------------------- @ 6 -7.73871126112 7.24D-04 -1.93D-05 2 0 0 0 Virial theorem: -V/T = 1.904901 @ MULPOP Li -0.26; H 0.26; ----------------------------------------------------------------------------- @ 7 -7.73871160574 6.01D-05 -3.45D-07 2 0 0 0 Virial theorem: -V/T = 1.904916 @ MULPOP Li -0.26; H 0.26; ----------------------------------------------------------------------------- @ 8 -7.73871160691 5.13D-06 -1.17D-09 2 0 0 0 Virial theorem: -V/T = 1.904917 @ MULPOP Li -0.26; H 0.26; ----------------------------------------------------------------------------- @ 9 -7.73871160692 8.05D-07 -6.44D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.738711606917 8.05D-07 - total time used in SIRFCK : 0.00 seconds *** SCF orbital energy analysis *** Only the 20 lowest virtual orbital energies printed in each symmetry. Number of electrons : 4 Orbital occupations : 2 0 0 0 Sym Hartree-Fock orbital energies 1 A1 -2.48466607 -0.31142399 0.00616076 0.06319475 0.10742144 0.21113139 0.23608471 0.24225619 0.38160377 0.56254467 0.64913617 0.73505694 0.75798593 0.78744413 1.07852644 1.32088199 1.75482610 2.03977419 2.59722324 3.73077848 4.69994251 4.79018343 2 B1 0.03717091 0.12722692 0.23640923 0.37255243 0.71179336 0.74367481 0.76847512 0.94067281 1.73689644 3.75339944 4.67422044 3 B2 0.03717091 0.12722692 0.23640923 0.37255243 0.71179336 0.74367481 0.76847512 0.94067281 1.73689644 3.75339944 4.67422044 4 A2 0.23608471 0.73505694 0.78744413 3.73077848 E(LUMO) : 0.00616076 au (symmetry 1) - E(HOMO) : -0.31142399 au (symmetry 1) ------------------------------------------ gap : 0.31758475 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.173 0.022 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.738711606917 @ Nuclear repulsion: 2.000000000000 @ Electronic energy: -9.738711606917 @ Final gradient norm: 0.000000805352 Date and time (Linux) : Wed Oct 9 17:22:11 2019 Host name : nazare078.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 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9979 0.0298 -0.0449 0.0055 0.1233 -0.0346 -0.0000 2 Li :s 0.0415 1.5691 -0.0388 0.0846 1.2907 -0.2562 -0.0000 3 Li :s -0.0228 -0.2985 0.0375 2.9542 0.3851 1.1996 0.0000 4 Li :s -0.0209 -0.7266 1.2326 -1.0258 -3.1350 0.6621 -0.0000 5 Li :pz -0.0328 1.4761 -0.2710 0.7631 -1.5081 0.1585 -0.0000 6 Li :pz 0.0194 -0.6316 0.1298 1.3103 0.0465 -0.2985 0.0000 7 Li :pz 0.0125 -0.5727 -0.4409 -1.7531 1.0026 0.2703 0.0000 8 Li :dxx 0.0023 -0.0227 0.0158 0.0481 0.0406 0.2641 0.1261 9 Li :dyy 0.0023 -0.0227 0.0158 0.0481 0.0406 0.2641 -0.1261 10 Li :dzz 0.0028 0.0241 0.0146 0.0227 -0.0453 0.0179 0.0000 11 Li :dxx -0.0001 -0.0357 -0.1055 -0.1218 0.3444 -0.4641 -0.5846 12 Li :dyy -0.0001 -0.0357 -0.1055 -0.1218 0.3444 -0.4641 0.5846 13 Li :dzz 0.0014 -0.0202 -0.0288 0.2662 0.5079 0.7250 0.0000 14 Li :fxxz 0.0018 -0.0085 0.0029 0.0410 0.0421 0.1656 0.0250 15 Li :fyyz 0.0018 -0.0085 0.0029 0.0410 0.0421 0.1656 -0.0250 16 Li :fzzz 0.0015 0.0014 0.0048 0.0627 0.0387 0.1527 0.0000 17 H :s 0.1383 0.9368 -0.1388 0.0690 -0.1033 0.3031 0.0000 18 H :s -0.0559 -0.2511 -0.0088 0.3855 0.5360 0.4543 0.0000 19 H :s -0.0712 -0.3416 -0.2986 -3.1777 -0.1469 -3.0408 -0.0000 20 H :pz -0.0100 -0.0093 0.0035 0.0011 -0.0010 0.0005 0.0000 21 H :pz 0.0000 -0.0253 0.0177 -0.0598 -0.1353 -0.1786 -0.0000 22 H :dxx -0.0013 0.0050 0.0014 -0.0110 -0.0092 0.0092 -0.0053 23 H :dyy -0.0013 0.0050 0.0014 -0.0110 -0.0092 0.0092 0.0053 24 H :dzz 0.0014 0.0101 -0.0033 -0.0106 0.0044 0.0166 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0932 -0.2559 0.2262 0.0459 -0.0000 2 Li :s -0.6442 -0.1879 0.9011 0.3839 -0.0000 3 Li :s 10.7222 0.8918 -18.0283 -4.7232 -0.0000 4 Li :s -0.3515 2.3250 -0.3428 0.1162 -0.0000 5 Li :pz 0.0921 1.6255 -5.0073 -3.7623 -0.0000 6 Li :pz 4.5082 -0.5508 -1.7030 0.3230 0.0000 7 Li :pz -1.1588 -0.7624 2.4716 1.8205 0.0000 8 Li :dxx 0.2112 -0.0958 -0.5732 0.6306 0.6190 9 Li :dyy 0.2112 -0.0958 -0.5732 0.6306 -0.6190 10 Li :dzz 0.0731 0.2254 -0.1283 -0.3268 -0.0000 11 Li :dxx -0.5473 -0.8375 1.0510 -0.0530 -0.3965 12 Li :dyy -0.5473 -0.8375 1.0510 -0.0530 0.3965 13 Li :dzz 0.9148 -1.1074 -0.9625 0.3582 0.0000 14 Li :fxxz 0.1912 -0.1568 -0.6213 0.1223 -0.2657 15 Li :fyyz 0.1912 -0.1568 -0.6213 0.1223 0.2657 16 Li :fzzz 0.2311 -0.1414 -0.5798 0.2155 -0.0000 17 H :s -0.8149 0.4345 0.4350 -0.1159 0.0000 18 H :s 1.5657 -1.5175 -2.8487 -0.0650 0.0000 19 H :s -11.6361 1.0859 21.5758 3.3136 0.0000 20 H :pz 0.0205 0.0012 -0.0175 0.0120 0.0000 21 H :pz -0.1378 0.3262 0.3216 -0.4028 0.0000 22 H :dxx -0.0369 0.0284 0.0490 0.0465 0.0018 23 H :dyy -0.0369 0.0284 0.0490 0.0465 -0.0018 24 H :dzz -0.0475 -0.0038 0.0713 0.0718 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.4035 -0.4456 -0.3634 -3.4821 -2.4640 1.3947 -0.0000 2 Li :px -0.5226 -1.5243 0.3610 3.9869 1.3596 -0.7170 0.0000 3 Li :px 0.9976 1.2937 0.0742 0.5743 0.9269 -0.5393 0.0000 4 Li :dxz 0.0319 -0.0402 -0.4300 0.1137 -1.7945 -0.0318 -0.0000 5 Li :dxz -0.0957 0.1993 1.2045 0.0151 0.9616 0.1922 0.0000 6 Li :fxxx 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 -0.2041 7 Li :fxyy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 0.6124 8 Li :fxzz 0.0208 0.0483 -0.0819 -0.1941 -0.1955 0.6709 0.0000 9 H :px 0.0037 -0.0055 -0.0104 -0.0104 -0.0650 0.0359 -0.0000 10 H :px -0.0117 0.0164 0.2373 -0.0551 0.5783 -0.4363 -0.0000 11 H :dxz -0.0002 -0.0020 -0.0124 0.0077 -0.0151 -0.0041 0.0000 Orbital 8 9 10 1 Li :px -5.3062 10.9299 -3.0894 2 Li :px 1.2667 -5.8404 1.2420 3 Li :px 2.4670 -4.1596 1.2905 4 Li :dxz 0.1730 1.9804 -0.0643 5 Li :dxz -0.0483 -0.5377 0.0919 6 Li :fxxx 0.4224 -0.2504 0.1332 7 Li :fxyy 0.4224 -0.2504 0.1332 8 Li :fxzz 0.4652 0.3184 0.2358 9 H :px 0.0148 0.1142 0.4961 10 H :px -0.1671 -3.0207 -0.1432 11 H :dxz -0.0200 0.0697 -1.0329 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.4035 -0.4456 -0.3634 -3.4821 -2.4640 1.3947 0.0000 2 Li :py -0.5226 -1.5243 0.3610 3.9869 1.3596 -0.7170 -0.0000 3 Li :py 0.9976 1.2937 0.0742 0.5743 0.9269 -0.5393 0.0000 4 Li :dyz 0.0319 -0.0402 -0.4300 0.1137 -1.7945 -0.0318 -0.0000 5 Li :dyz -0.0957 0.1993 1.2045 0.0151 0.9616 0.1922 0.0000 6 Li :fxxy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 0.6124 7 Li :fyyy 0.0152 0.0602 0.0293 -0.1964 0.0876 -0.1909 -0.2041 8 Li :fyzz 0.0208 0.0483 -0.0819 -0.1941 -0.1955 0.6709 0.0000 9 H :py 0.0037 -0.0055 -0.0104 -0.0104 -0.0650 0.0359 -0.0000 10 H :py -0.0117 0.0164 0.2373 -0.0551 0.5783 -0.4363 -0.0000 11 H :dyz -0.0002 -0.0020 -0.0124 0.0077 -0.0151 -0.0041 0.0000 Orbital 8 9 10 1 Li :py -5.3062 10.9299 -3.0894 2 Li :py 1.2667 -5.8404 1.2420 3 Li :py 2.4670 -4.1596 1.2905 4 Li :dyz 0.1730 1.9804 -0.0643 5 Li :dyz -0.0483 -0.5377 0.0919 6 Li :fxxy 0.4224 -0.2504 0.1332 7 Li :fyyy 0.4224 -0.2504 0.1332 8 Li :fyzz 0.4652 0.3184 0.2358 9 H :py 0.0148 0.1142 0.4961 10 H :py -0.1671 -3.0207 -0.1432 11 H :dyz -0.0200 0.0697 -1.0329 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2523 -1.2380 -0.7740 -0.3400 2 Li :dxy 1.1692 0.7931 0.4372 0.1580 3 Li :fxyz -0.0499 0.5313 -0.8536 -0.2165 4 H :dxy 0.0106 -0.0036 0.0337 1.0616 Total CPU time used in SIRIUS : 0.24 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:22:11 2019 Host name : nazare078.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 : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.7885682312289566 Iter. 1: Coupled cluster CC2 energy : -7.7885655796984850 Iter. 2: Coupled cluster CC2 energy : -7.7887064198288654 Iter. 3: Coupled cluster CC2 energy : -7.7887094277780093 Iter. 4: Coupled cluster CC2 energy : -7.7887069514786305 Iter. 5: Coupled cluster CC2 energy : -7.7887074550982538 Iter. 6: Coupled cluster CC2 energy : -7.7887074609787188 CC2 energy converged to within 0.10D-07 is -7.788707460979 Final 2-norm of the CC vector function: 1.05818322D-05 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7387116069 Total MP2 energy: -7.7885682312 Total CC2 energy: -7.7887074610 +--------------------------------------------+ ! 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: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1310721540 3.5666547412 2 0.2385936908 6.4924645896 3 0.2553394726 6.9481404933 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.657635306998232 @@ 1 2 -7.550113770209427 @@ 1 3 -7.533367988362176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7138 % Double Excitation Contribution : 3.2862 % ||T1||/||T2|| : 5.4250 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.864777 | | 1 1 | 2 2 | 24 | | -0.220578 | | 1 1 | 3 2 | 25 | | 0.377471 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.064431 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.085244 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.068326 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.064130 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.055126 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.196686 Printed all double excitations greater than 0.036256 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8550 % Double Excitation Contribution : 4.1450 % ||T1||/||T2|| : 4.8089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.914243 | | 1 1 | 3 2 | 25 | | 0.287032 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053806 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.096088 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.048999 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.059999 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.102719 | | 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | 0.044629 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.056205 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.195811 Printed all double excitations greater than 0.040719 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7735 % Double Excitation Contribution : 4.2265 % ||T1||/||T2|| : 4.7603 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.440178 | | 1 1 | 3 2 | 25 | | 0.824269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.050181 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.043517 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.076946 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.050445 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.075558 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.063901 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.072718 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.057710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9510 Printed all single excitations greater than 0.195728 Printed all double excitations greater than 0.041117 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1111557441 3.0247016612 2 0.2142416430 5.8298116618 3 0.2551222440 6.9422294024 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.677551716830787 @@ 1 2 -7.574465817965031 @@ 1 3 -7.533585216963442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0247 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5115 % Double Excitation Contribution (+/-): 0.0111 % / 0.4773 % ||T1||/||T2|| : 14.2730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.819328 | | 1 1 | 2 2 | 24 | | -0.357725 | | 1 1 | 3 2 | 25 | | 0.315775 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.022995 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026299 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.027823 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.016144 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.027086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.199511 Printed all double excitations greater than 0.013978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8298 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2388 % Double Excitation Contribution (+/-): 0.0063 % / 0.7549 % ||T1||/||T2|| : 11.4177 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.306687 | | 1 1 | 2 2 | 24 | | 0.780860 | | 1 1 | 3 2 | 25 | | 0.364659 | | 1 1 | 6 2 | 28 | | -0.337019 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.046278 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.017708 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.021811 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022908 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030140 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.025755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9774 Printed all single excitations greater than 0.199237 Printed all double excitations greater than 0.017450 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9422 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9388 % Double Excitation Contribution (+/-): 0.0094 % / 1.0518 % ||T1||/||T2|| : 9.6555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.457896 | | 1 1 | 3 2 | 25 | | 0.835307 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039151 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.026846 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.024835 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.031124 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.039892 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032140 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.035989 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.028100 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9571 Printed all single excitations greater than 0.198936 Printed all double excitations greater than 0.020603 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1756834654 4.7805902761 2 0.2630041379 7.1567066455 3 0.3439266489 9.3587201838 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.613023995588166 @@ 2 2 -7.525703323068349 @@ 2 3 -7.444780812059044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6608 % Double Excitation Contribution : 4.3392 % ||T1||/||T2|| : 4.6953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.782024 | | 2 1 | 2 2 | 13 | | -0.558882 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.071104 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079729 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067830 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.072154 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.055538 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047705 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044631 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5545 % Double Excitation Contribution : 4.4455 % ||T1||/||T2|| : 4.6362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.578097 | | 2 1 | 2 2 | 13 | | 0.752427 | | 2 1 | 4 2 | 15 | | 0.225305 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057796 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077095 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.045145 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.068943 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.057999 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.064775 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.061753 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063939 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.055930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9285 % Double Excitation Contribution : 4.0715 % ||T1||/||T2|| : 4.8540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.966782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.061102 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085786 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065434 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.100040 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.048780 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.040356 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1489584553 4.0533657590 2 0.2526612010 6.8752610161 3 0.3275792297 8.9138842784 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.639749005660340 @@ 2 2 -7.536046259952244 @@ 2 3 -7.461128231284939 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4922 % Double Excitation Contribution (+/-): 0.0081 % / 0.4997 % ||T1||/||T2|| : 13.9978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.668340 | | 2 1 | 2 2 | 13 | | -0.646145 | | 2 1 | 3 2 | 14 | | 0.255976 | | 2 1 | 4 2 | 15 | | -0.233338 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019434 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.025866 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020235 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.026624 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.020321 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016102 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017281 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.015976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9051 % Double Excitation Contribution (+/-): 0.0077 % / 1.0872 % ||T1||/||T2|| : 9.5043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.729411 | | 2 1 | 2 2 | 13 | | 0.598306 | | 2 1 | 4 2 | 15 | | 0.247501 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034327 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043018 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032432 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042848 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028190 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021802 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.027102 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2004 % Double Excitation Contribution (+/-): 0.0082 % / 0.7914 % ||T1||/||T2|| : 11.1383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.331275 | | 2 1 | 3 2 | 14 | | 0.926474 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019156 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019889 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032484 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035928 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029873 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.033233 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017884 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1756834654 4.7805902761 2 0.2630041379 7.1567066455 3 0.3439266489 9.3587201838 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.613023995588165 @@ 3 2 -7.525703323068352 @@ 3 3 -7.444780812059044 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6608 % Double Excitation Contribution : 4.3392 % ||T1||/||T2|| : 4.6953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.782024 | | 3 1 | 2 2 | 13 | | -0.558882 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.071104 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.079729 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.067830 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.072154 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.055538 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.047705 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044631 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050751 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.195613 Printed all double excitations greater than 0.041661 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1567 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5545 % Double Excitation Contribution : 4.4455 % ||T1||/||T2|| : 4.6362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.578097 | | 3 1 | 2 2 | 13 | | 0.752427 | | 3 1 | 4 2 | 15 | | 0.225305 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.057796 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.077095 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.045145 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.068943 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.057999 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.064775 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.061753 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.063939 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.055930 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042169 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3587 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9285 % Double Excitation Contribution : 4.0715 % ||T1||/||T2|| : 4.8540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.966782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.061102 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.085786 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.065434 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.100040 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | 0.048780 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.040356 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1489584553 4.0533657590 2 0.2526612010 6.8752610161 3 0.3275792297 8.9138842784 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.639749005660339 @@ 3 2 -7.536046259952247 @@ 3 3 -7.461128231284941 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4922 % Double Excitation Contribution (+/-): 0.0081 % / 0.4997 % ||T1||/||T2|| : 13.9978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.668340 | | 3 1 | 2 2 | 13 | | -0.646145 | | 3 1 | 3 2 | 14 | | 0.255976 | | 3 1 | 4 2 | 15 | | -0.233338 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.019434 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.025866 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020235 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.026624 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.020321 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016102 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017281 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.015976 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.199492 Printed all double excitations greater than 0.014252 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9051 % Double Excitation Contribution (+/-): 0.0077 % / 1.0872 % ||T1||/||T2|| : 9.5043 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.729411 | | 3 1 | 2 2 | 13 | | 0.598306 | | 3 1 | 4 2 | 15 | | 0.247501 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.034327 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.043018 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.032432 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.042848 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028190 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021802 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.027102 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.023716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9797 Printed all single excitations greater than 0.198902 Printed all double excitations greater than 0.020928 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2004 % Double Excitation Contribution (+/-): 0.0082 % / 0.7914 % ||T1||/||T2|| : 11.1383 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.331275 | | 3 1 | 3 2 | 14 | | 0.926474 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.019156 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.019889 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.032484 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.035928 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029873 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.033233 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.199199 Printed all double excitations greater than 0.017884 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.263 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3379857544 9.1970602207 2 0.6973957860 18.9771046787 3 0.7650490148 20.8180426823 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.450721706571523 @@ 4 2 -7.091311674999734 @@ 4 3 -7.023658446137222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4211 % Double Excitation Contribution : 4.5789 % ||T1||/||T2|| : 4.5650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.972920 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.078855 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.090197 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.083307 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.085555 | | 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | 0.045915 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.066187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195367 Printed all double excitations greater than 0.042797 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0597 % Double Excitation Contribution : 99.9403 % ||T1||/||T2|| : 0.0244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.023568 | | 4 1 | 3 2 | 7 | | 0.005959 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004885 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8180 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4062 % Double Excitation Contribution : 15.5938 % ||T1||/||T2|| : 2.3265 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.734198 | | 4 1 | 3 2 | 7 | | 0.545149 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.207728 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.207725 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.127755 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.183746 Printed all double excitations greater than 0.078978 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 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 0.3384914123 9.2108198719 2 0.6971898158 18.9714999458 3 0.7643890844 20.8000850602 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.450216048677683 @@ 4 2 -7.091517645149446 @@ 4 3 -7.024318376627449 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2108 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1831 % Double Excitation Contribution (+/-): 0.0078 % / 0.8092 % ||T1||/||T2|| : 11.0185 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.990692 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032760 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.040563 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033565 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.041200 | | 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | -0.019560 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.032940 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9942 Printed all single excitations greater than 0.199181 Printed all double excitations greater than 0.018077 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9715 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9080 % Double Excitation Contribution (+/-): 0.0071 % / 1.0849 % ||T1||/||T2|| : 9.5170 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.702076 | | 4 1 | 3 2 | 7 | | 0.699269 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.044337 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.044332 | | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.027238 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.025051 | | 4 1 1 1 | 4 9 1 2 | 4 31 | (-) 728 | -0.021229 | | 4 1 1 1 | 2 9 2 2 | 6 31 | (-) 730 | -0.021727 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.198905 Printed all double excitations greater than 0.020900 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.7887074609787188 Iter. 1: Coupled cluster CCSD energy : -7.7969372713529683 Iter. 2: Coupled cluster CCSD energy : -7.8003391942471429 Iter. 3: Coupled cluster CCSD energy : -7.8003718642640978 Iter. 4: Coupled cluster CCSD energy : -7.8003845071356137 Iter. 5: Coupled cluster CCSD energy : -7.8003957181820462 Iter. 6: Coupled cluster CCSD energy : -7.8004013150833424 Iter. 7: Coupled cluster CCSD energy : -7.8004034255090717 Iter. 8: Coupled cluster CCSD energy : -7.8004032684302391 Iter. 9: Coupled cluster CCSD energy : -7.8004031999685344 Iter. 10: Coupled cluster CCSD energy : -7.8004031344234797 Iter. 11: Coupled cluster CCSD energy : -7.8004031011783317 Iter. 12: Coupled cluster CCSD energy : -7.8004031179641089 Iter. 13: Coupled cluster CCSD energy : -7.8004031260618705 CCSD energy converged to within 0.10D-07 is -7.800403126062 Final 2-norm of the CC vector function: 2.14538004D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7387116069 Total RSTAR energy: -7.7887074610 Total CCSD energy: -7.8004031261 +--------------------------------------------+ ! 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: 1576 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 0.1240088563 3.3744526347 2 0.2312634426 6.2929983916 3 0.2509631294 6.8290541355 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.676394269744732 @@ 1 2 -7.569139683413501 @@ 1 3 -7.549439996704113 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8648 % Double Excitation Contribution : 8.1352 % ||T1||/||T2|| : 3.3604 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.840261 | | 1 1 | 2 2 | 24 | | -0.223424 | | 1 1 | 3 2 | 25 | | 0.367007 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.088352 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.124628 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.104740 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.115167 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.101156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9739 Printed all single excitations greater than 0.191692 Printed all double excitations greater than 0.057045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2930 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1558 % Double Excitation Contribution : 8.8442 % ||T1||/||T2|| : 3.2104 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.877558 | | 1 1 | 3 2 | 25 | | 0.314428 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.082421 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.116835 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.092252 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.159009 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.190951 Printed all double excitations greater than 0.059478 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0285 % Double Excitation Contribution : 7.9715 % ||T1||/||T2|| : 3.3978 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.438623 | | 1 1 | 2 2 | 24 | | -0.223215 | | 1 1 | 3 2 | 25 | | 0.794816 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.082546 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.071899 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.056551 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.098866 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.088232 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.109820 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.097200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.191863 Printed all double excitations greater than 0.056468 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1099693827 2.9924191247 2 0.2110137162 5.7419753057 3 0.2501203413 6.8061207058 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.690433743334042 @@ 1 2 -7.589389409840708 @@ 1 3 -7.550282784761889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9924 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8649 % Double Excitation Contribution (+/-): 0.0132 % / 1.1219 % ||T1||/||T2|| : 9.3326 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.826285 | | 1 1 | 2 2 | 24 | | -0.338735 | | 1 1 | 3 2 | 25 | | 0.326781 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.032547 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.035814 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046174 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.022685 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.044796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9546 Printed all single excitations greater than 0.198862 Printed all double excitations greater than 0.021308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7420 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2753 % Double Excitation Contribution (+/-): 0.0059 % / 1.7188 % ||T1||/||T2|| : 7.5487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.256930 | | 1 1 | 2 2 | 24 | | 0.796349 | | 1 1 | 3 2 | 25 | | 0.365106 | | 1 1 | 6 2 | 28 | | -0.333745 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.061153 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.036652 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035807 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041718 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045034 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9777 Printed all single excitations greater than 0.198268 Printed all double excitations greater than 0.026265 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7940 % Double Excitation Contribution (+/-): 0.0095 % / 2.1965 % ||T1||/||T2|| : 6.6582 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.462139 | | 1 1 | 3 2 | 25 | | 0.821516 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.043159 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.045161 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032777 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044299 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033855 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.050781 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044836 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.056964 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.048983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.197782 Printed all double excitations greater than 0.029705 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1677792009 4.5655042976 2 0.2576960963 7.0122674853 3 0.3346865009 9.1072829653 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.632623925179850 @@ 2 2 -7.542707029780464 @@ 2 3 -7.465716625182166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6669 % Double Excitation Contribution : 9.3331 % ||T1||/||T2|| : 3.1168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.751387 | | 2 1 | 2 2 | 13 | | -0.554412 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090312 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100932 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088949 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.112399 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095799 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072193 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.074291 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071775 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.075388 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.190438 Printed all double excitations greater than 0.061100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3395 % Double Excitation Contribution : 8.6605 % ||T1||/||T2|| : 3.2476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.581768 | | 2 1 | 2 2 | 13 | | 0.722627 | | 2 1 | 4 2 | 15 | | 0.218966 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.064665 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081469 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.061588 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096579 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073640 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083061 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.088342 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085549 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099815 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.191143 Printed all double excitations greater than 0.058857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6372 % Double Excitation Contribution : 9.3628 % ||T1||/||T2|| : 3.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.935493 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.100005 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127190 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101888 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.157132 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119043 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.063654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.190407 Printed all double excitations greater than 0.061197 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1455801163 3.9614364772 2 0.2484763362 6.7613850509 3 0.3211110583 8.7378763823 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.654823009789082 @@ 2 2 -7.551926789881305 @@ 2 3 -7.479292067733030 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4878 % Double Excitation Contribution (+/-): 0.0093 % / 1.5029 % ||T1||/||T2|| : 8.0701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.674111 | | 2 1 | 2 2 | 13 | | -0.639591 | | 2 1 | 3 2 | 14 | | 0.248451 | | 2 1 | 4 2 | 15 | | -0.223883 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032931 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039435 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033014 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045359 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037915 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026454 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032044 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027053 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035390 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8408 % Double Excitation Contribution (+/-): 0.0075 % / 2.1518 % ||T1||/||T2|| : 6.7315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.712897 | | 2 1 | 2 2 | 13 | | 0.609672 | | 2 1 | 4 2 | 15 | | 0.250901 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.042286 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.049494 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042265 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.059889 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048804 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030610 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036437 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038660 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9270 % Double Excitation Contribution (+/-): 0.0080 % / 2.0650 % ||T1||/||T2|| : 6.8730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.311131 | | 2 1 | 3 2 | 14 | | 0.926731 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028849 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.053077 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.056049 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047290 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.060883 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028796 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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 0.1677792009 4.5655042976 2 0.2576960963 7.0122674853 3 0.3346865009 9.1072829653 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.632623925179851 @@ 3 2 -7.542707029780466 @@ 3 3 -7.465716625182168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5655 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6669 % Double Excitation Contribution : 9.3331 % ||T1||/||T2|| : 3.1168 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.751387 | | 3 1 | 2 2 | 13 | | -0.554412 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.090312 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.100932 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088949 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.112399 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.095799 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072193 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.074291 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.071775 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.075388 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.190438 Printed all double excitations greater than 0.061100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3395 % Double Excitation Contribution : 8.6605 % ||T1||/||T2|| : 3.2476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.581768 | | 3 1 | 2 2 | 13 | | 0.722627 | | 3 1 | 4 2 | 15 | | 0.218966 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.064665 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.081469 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.061588 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.096579 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.073640 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.083061 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.088342 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085549 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099815 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091252 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9891 Printed all single excitations greater than 0.191143 Printed all double excitations greater than 0.058857 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1073 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6372 % Double Excitation Contribution : 9.3628 % ||T1||/||T2|| : 3.1114 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.935493 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.100005 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.127190 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.101888 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.157132 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.119043 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.063654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.190407 Printed all double excitations greater than 0.061197 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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 0.1455801163 3.9614364772 2 0.2484763362 6.7613850509 3 0.3211110583 8.7378763823 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.654823009789080 @@ 3 2 -7.551926789881308 @@ 3 3 -7.479292067733031 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4878 % Double Excitation Contribution (+/-): 0.0093 % / 1.5029 % ||T1||/||T2|| : 8.0701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.674111 | | 3 1 | 2 2 | 13 | | -0.639591 | | 3 1 | 3 2 | 14 | | 0.248451 | | 3 1 | 4 2 | 15 | | -0.223883 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032931 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.039435 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033014 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045359 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.037915 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026454 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032044 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027053 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035390 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198482 Printed all double excitations greater than 0.024595 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7614 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8408 % Double Excitation Contribution (+/-): 0.0075 % / 2.1518 % ||T1||/||T2|| : 6.7315 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.712897 | | 3 1 | 2 2 | 13 | | 0.609672 | | 3 1 | 4 2 | 15 | | 0.250901 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.042286 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.049494 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042265 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.059889 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.048804 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030610 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.036437 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038660 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197829 Printed all double excitations greater than 0.029389 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7379 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9270 % Double Excitation Contribution (+/-): 0.0080 % / 2.0650 % ||T1||/||T2|| : 6.8730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.311131 | | 3 1 | 3 2 | 14 | | 0.926731 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028849 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.053077 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.056049 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047290 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.060883 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197916 Printed all double excitations greater than 0.028796 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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 0.3301923134 8.9849899021 2 0.5429740790 14.7750762806 3 0.6767863618 18.4162937190 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.470210812698786 @@ 4 2 -7.257429047030633 @@ 4 3 -7.123616764261493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9850 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4584 % Double Excitation Contribution : 9.5416 % ||T1||/||T2|| : 3.0790 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.946614 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.105294 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.122047 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105837 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.139107 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.190219 Printed all double excitations greater than 0.061779 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.7751 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6661 % Double Excitation Contribution : 97.3339 % ||T1||/||T2|| : 0.1655 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.068968 | | 4 1 | 2 2 | 6 | | -0.064602 | | 4 1 | 3 2 | 7 | | -0.132857 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.271952 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.355607 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.355607 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.416419 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.228738 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.228738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7947 Printed all single excitations greater than 0.032657 Printed all double excitations greater than 0.197316 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.4163 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.9359 % Double Excitation Contribution : 95.0641 % ||T1||/||T2|| : 0.2279 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.122512 | | 4 1 | 3 2 | 7 | | 0.181256 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.459279 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.251152 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.251158 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.426800 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.241077 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.241077 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8267 Printed all single excitations greater than 0.044434 Printed all double excitations greater than 0.195002 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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 0.3303681729 8.9897752836 2 0.5331063695 14.5065622456 3 0.6610586661 17.9883213494 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.470034953160122 @@ 4 2 -7.267296756550085 @@ 4 3 -7.139344459930189 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7862 % Double Excitation Contribution (+/-): 0.0075 % / 2.2063 % ||T1||/||T2|| : 6.6461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983794 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.053923 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.062586 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053501 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.071631 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060653 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197774 Printed all double excitations greater than 0.029758 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5066 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0196 % / 99.9804 % ||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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.272040 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.360468 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.360468 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.435319 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.242562 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.205244 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.242562 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.205244 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8516 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.9883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6461 % Double Excitation Contribution (+/-): 0.0101 % / 99.3438 % ||T1||/||T2|| : 0.0806 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.017095 | | 4 1 | 2 2 | 6 | | -0.065169 | | 4 1 | 3 2 | 7 | | -0.043750 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.501804 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.247999 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.365642 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.501804 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.247999 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.365642 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9489 Printed all single excitations greater than 0.016076 Printed all double excitations greater than 0.199353 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.8004031260618705 Iter. 1: Coupled cluster CC3 energy : -7.8005914723750935 Iter. 2: Coupled cluster CC3 energy : -7.8006261134431742 Iter. 3: Coupled cluster CC3 energy : -7.8006391051527055 Iter. 4: Coupled cluster CC3 energy : -7.8006410502749084 Iter. 5: Coupled cluster CC3 energy : -7.8006408497929813 Iter. 6: Coupled cluster CC3 energy : -7.8006406113494036 Iter. 7: Coupled cluster CC3 energy : -7.8006406929646310 Iter. 8: Coupled cluster CC3 energy : -7.8006407379847058 Iter. 9: Coupled cluster CC3 energy : -7.8006407388560568 CC3 energy converged to within 0.10D-07 is -7.800640738856 Final 2-norm of the CC vector function: 3.82248420D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7387116069 Total RSTAR energy: -7.8004031261 Total CC3 energy: -7.8006407389 +--------------------------------------------+ ! 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: 1576 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= 0.250963 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1234817066 3.3601081609 2 0.2308427223 6.2815500091 3 0.2506593578 6.8207880903 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.677159032268203 @@ 1 2 -7.569798016535474 @@ 1 3 -7.549981381077664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5657 % Double Excitation Contribution : 8.4343 % ||T1||/||T2|| : 3.2949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.838641 | | 1 1 | 2 2 | 24 | | -0.224271 | | 1 1 | 3 2 | 25 | | 0.365977 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.090500 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127485 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106821 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.117192 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191380 Printed all double excitations greater than 0.058084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9351 % Double Excitation Contribution : 9.0649 % ||T1||/||T2|| : 3.1673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.875853 | | 1 1 | 3 2 | 25 | | 0.315409 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.084179 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118699 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.093576 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.161080 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190720 Printed all double excitations greater than 0.060216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8036 % Double Excitation Contribution : 8.1964 % ||T1||/||T2|| : 3.3467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.438463 | | 1 1 | 2 2 | 24 | | -0.220969 | | 1 1 | 3 2 | 25 | | 0.794160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.084273 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.072713 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100904 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089850 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.111443 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191628 Printed all double excitations greater than 0.057259 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= 0.250659 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123482 3.360109 2 0.230843 6.281550 3 0.250659 6.820789 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.549981365018203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3601 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5657 % Double Excitation Contribution : 8.4343 % ||T1||/||T2|| : 3.2949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.838641 | | 1 1 | 2 2 | 24 | | -0.224271 | | 1 1 | 3 2 | 25 | | 0.365977 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.090500 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127485 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106821 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.117192 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191380 Printed all double excitations greater than 0.058084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9351 % Double Excitation Contribution : 9.0649 % ||T1||/||T2|| : 3.1673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.875853 | | 1 1 | 3 2 | 25 | | 0.315409 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.084179 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118699 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.093576 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.161080 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190720 Printed all double excitations greater than 0.060216 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.8036 % Double Excitation Contribution : 8.1964 % ||T1||/||T2|| : 3.3467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.438463 | | 1 1 | 2 2 | 24 | | -0.220969 | | 1 1 | 3 2 | 25 | | 0.794160 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.084273 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.072713 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.100904 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089850 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.111443 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098271 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.191628 Printed all double excitations greater than 0.057259 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= 0.230843 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123483 3.360155 2 0.230844 6.281581 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.569796893620903 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5657 % Double Excitation Contribution : 8.4343 % ||T1||/||T2|| : 3.2949 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.838642 | | 1 1 | 2 2 | 24 | | -0.224266 | | 1 1 | 3 2 | 25 | | 0.365979 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.090500 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127484 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106822 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.117192 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102313 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191380 Printed all double excitations greater than 0.058084 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9351 % Double Excitation Contribution : 9.0649 % ||T1||/||T2|| : 3.1673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.875854 | | 1 1 | 3 2 | 25 | | 0.315408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.084180 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | 0.118699 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.093577 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.161080 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.105846 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.190720 Printed all double excitations greater than 0.060216 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123483 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123495 3.360467 Converged root to diff. -0.000011 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.677145839540604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3605 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5718 % Double Excitation Contribution : 8.4282 % ||T1||/||T2|| : 3.2962 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.838674 | | 1 1 | 2 2 | 24 | | -0.224265 | | 1 1 | 3 2 | 25 | | 0.365988 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.090450 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.127418 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.106771 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.117158 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102295 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.191386 Printed all double excitations greater than 0.058063 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 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= 0.250120 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1099406114 2.9916362158 2 0.2108120250 5.7364870087 3 0.2498065610 6.7975823089 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.690700127503490 @@ 1 2 -7.589828713841830 @@ 1 3 -7.550834177879325 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8282 % Double Excitation Contribution (+/-): 0.0138 % / 1.1580 % ||T1||/||T2|| : 9.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.826446 | | 1 1 | 2 2 | 24 | | -0.337760 | | 1 1 | 3 2 | 25 | | 0.327376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033292 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036497 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046910 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023145 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2238 % Double Excitation Contribution (+/-): 0.0063 % / 1.7700 % ||T1||/||T2|| : 7.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.255061 | | 1 1 | 2 2 | 24 | | 0.796980 | | 1 1 | 3 2 | 25 | | 0.364518 | | 1 1 | 6 2 | 28 | | -0.333669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.062492 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.037268 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.036390 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042282 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045466 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7224 % Double Excitation Contribution (+/-): 0.0101 % / 2.2675 % ||T1||/||T2|| : 6.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.462103 | | 1 1 | 3 2 | 25 | | 0.820932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.043961 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.046479 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.033267 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044977 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.034201 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051833 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045660 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.057871 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.197709 Printed all double excitations greater than 0.030183 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= 0.249807 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109941 2.991636 2 0.210812 5.736487 3 0.249807 6.797582 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -7.550834186334665 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8282 % Double Excitation Contribution (+/-): 0.0138 % / 1.1580 % ||T1||/||T2|| : 9.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.826446 | | 1 1 | 2 2 | 24 | | -0.337760 | | 1 1 | 3 2 | 25 | | 0.327376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033292 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036497 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046910 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023145 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2238 % Double Excitation Contribution (+/-): 0.0063 % / 1.7700 % ||T1||/||T2|| : 7.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.255061 | | 1 1 | 2 2 | 24 | | 0.796980 | | 1 1 | 3 2 | 25 | | 0.364518 | | 1 1 | 6 2 | 28 | | -0.333669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.062492 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.037268 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.036390 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042282 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045466 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026655 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.7976 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7224 % Double Excitation Contribution (+/-): 0.0101 % / 2.2675 % ||T1||/||T2|| : 6.5503 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.462103 | | 1 1 | 3 2 | 25 | | 0.820932 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.043961 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.046479 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.033267 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.044977 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.034201 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | -0.051833 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.045660 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.057871 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9521 Printed all single excitations greater than 0.197709 Printed all double excitations greater than 0.030183 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= 0.210812 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109939 2.991589 2 0.210811 5.736472 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.589829274937180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9916 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8282 % Double Excitation Contribution (+/-): 0.0138 % / 1.1580 % ||T1||/||T2|| : 9.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.826446 | | 1 1 | 2 2 | 24 | | -0.337759 | | 1 1 | 3 2 | 25 | | 0.327376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033292 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036497 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046910 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023145 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021650 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2238 % Double Excitation Contribution (+/-): 0.0063 % / 1.7700 % ||T1||/||T2|| : 7.4363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.255057 | | 1 1 | 2 2 | 24 | | 0.796982 | | 1 1 | 3 2 | 25 | | 0.364516 | | 1 1 | 6 2 | 28 | | -0.333669 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.062492 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.037268 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.036390 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.042282 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045466 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.029573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.198216 Printed all double excitations greater than 0.026655 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.109939 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.109935 2.991473 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.690706118615805 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9915 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8282 % Double Excitation Contribution (+/-): 0.0138 % / 1.1580 % ||T1||/||T2|| : 9.1834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.826446 | | 1 1 | 2 2 | 24 | | -0.337759 | | 1 1 | 3 2 | 25 | | 0.327376 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.033292 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036497 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046910 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | 0.023145 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045301 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.198825 Printed all double excitations greater than 0.021650 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.334687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1673191723 4.5529862840 2 0.2573342112 7.0024200911 3 0.3343259086 9.0974707503 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.633321566524018 @@ 2 2 -7.543306527664204 @@ 2 3 -7.466314830253686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3945 % Double Excitation Contribution : 9.6055 % ||T1||/||T2|| : 3.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.749737 | | 2 1 | 2 2 | 13 | | -0.554075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102679 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090208 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113853 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096552 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074059 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075897 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072937 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076632 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190152 Printed all double excitations greater than 0.061986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0935 % Double Excitation Contribution : 8.9065 % ||T1||/||T2|| : 3.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.581830 | | 2 1 | 2 2 | 13 | | 0.720910 | | 2 1 | 4 2 | 15 | | 0.218773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066009 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082834 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062572 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097942 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074398 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085146 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089991 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086839 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101127 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3920 % Double Excitation Contribution : 9.6080 % ||T1||/||T2|| : 3.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.934091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.102349 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.129463 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103400 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.159157 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120026 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.064042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061994 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= 0.334326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167319 4.552987 2 0.257334 7.002421 3 0.334326 9.097471 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.466314806007222 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3945 % Double Excitation Contribution : 9.6055 % ||T1||/||T2|| : 3.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.749737 | | 2 1 | 2 2 | 13 | | -0.554075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102679 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090208 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113853 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096552 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074059 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075897 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072937 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076632 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190152 Printed all double excitations greater than 0.061986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0935 % Double Excitation Contribution : 8.9065 % ||T1||/||T2|| : 3.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.581830 | | 2 1 | 2 2 | 13 | | 0.720910 | | 2 1 | 4 2 | 15 | | 0.218773 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066009 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082834 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062572 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097942 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074398 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085146 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089991 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086839 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101127 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3920 % Double Excitation Contribution : 9.6080 % ||T1||/||T2|| : 3.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.934091 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.102349 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.129463 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103400 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.159157 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120026 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.064042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061994 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= 0.257334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167326 4.553172 2 0.257340 7.002568 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.543301100958077 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3945 % Double Excitation Contribution : 9.6055 % ||T1||/||T2|| : 3.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.749744 | | 2 1 | 2 2 | 13 | | -0.554066 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102680 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090209 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113854 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096553 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074057 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075896 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072936 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076630 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190152 Printed all double excitations greater than 0.061986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0935 % Double Excitation Contribution : 8.9065 % ||T1||/||T2|| : 3.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.581820 | | 2 1 | 2 2 | 13 | | 0.720918 | | 2 1 | 4 2 | 15 | | 0.218775 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066008 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082833 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062571 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097940 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074397 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085147 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089992 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086840 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101128 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059688 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167334 4.553392 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.633306658801132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4017 % Double Excitation Contribution : 9.5983 % ||T1||/||T2|| : 3.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.749779 | | 2 1 | 2 2 | 13 | | -0.554085 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092265 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102624 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090165 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113817 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096538 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074010 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075857 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072900 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076609 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190160 Printed all double excitations greater than 0.061962 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.321111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1453932692 3.9563521084 2 0.2481846613 6.7534481740 3 0.3208472518 8.7306978414 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.655247469704501 @@ 2 2 -7.552456077543540 @@ 2 3 -7.479793487059105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.0098 % / 1.5529 % ||T1||/||T2|| : 7.9369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.674125 | | 2 1 | 2 2 | 13 | | -0.639290 | | 2 1 | 3 2 | 14 | | 0.248222 | | 2 1 | 4 2 | 15 | | -0.223837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033614 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038323 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027233 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027597 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7772 % Double Excitation Contribution (+/-): 0.0079 % / 2.2149 % ||T1||/||T2|| : 6.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.712198 | | 2 1 | 2 2 | 13 | | 0.609978 | | 2 1 | 4 2 | 15 | | 0.251043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8604 % Double Excitation Contribution (+/-): 0.0085 % / 2.1310 % ||T1||/||T2|| : 6.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.310425 | | 2 1 | 3 2 | 14 | | 0.926609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029332 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.054375 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057134 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048051 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.061804 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029254 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= 0.320847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145393 3.956352 2 0.248185 6.753448 3 0.320847 8.730698 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -7.479793493602768 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.0098 % / 1.5529 % ||T1||/||T2|| : 7.9369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.674125 | | 2 1 | 2 2 | 13 | | -0.639290 | | 2 1 | 3 2 | 14 | | 0.248222 | | 2 1 | 4 2 | 15 | | -0.223837 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033614 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038323 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027233 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027597 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7772 % Double Excitation Contribution (+/-): 0.0079 % / 2.2149 % ||T1||/||T2|| : 6.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.712198 | | 2 1 | 2 2 | 13 | | 0.609978 | | 2 1 | 4 2 | 15 | | 0.251043 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8604 % Double Excitation Contribution (+/-): 0.0085 % / 2.1310 % ||T1||/||T2|| : 6.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | 0.310425 | | 2 1 | 3 2 | 14 | | 0.926609 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029332 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.054375 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057134 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048051 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.061804 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029254 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= 0.248185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145392 3.956322 2 0.248183 6.753409 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.552457533672787 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.0098 % / 1.5529 % ||T1||/||T2|| : 7.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.674129 | | 2 1 | 2 2 | 13 | | -0.639287 | | 2 1 | 3 2 | 14 | | 0.248221 | | 2 1 | 4 2 | 15 | | -0.223836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033615 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038324 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027232 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027596 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7772 % Double Excitation Contribution (+/-): 0.0079 % / 2.2149 % ||T1||/||T2|| : 6.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.712195 | | 2 1 | 2 2 | 13 | | 0.609981 | | 2 1 | 4 2 | 15 | | 0.251045 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029818 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145391 3.956283 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.655250024058687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.0098 % / 1.5529 % ||T1||/||T2|| : 7.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.674129 | | 2 1 | 2 2 | 13 | | -0.639287 | | 2 1 | 3 2 | 14 | | 0.248221 | | 2 1 | 4 2 | 15 | | -0.223836 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033615 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038324 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027232 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027596 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 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= 0.334687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1673191723 4.5529862840 2 0.2573342112 7.0024200911 3 0.3343259086 9.0974707503 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.633321566524018 @@ 3 2 -7.543306527664203 @@ 3 3 -7.466314830253687 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3945 % Double Excitation Contribution : 9.6055 % ||T1||/||T2|| : 3.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.749737 | | 3 1 | 2 2 | 13 | | -0.554075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102679 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090208 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113853 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096552 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074059 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075897 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072937 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076632 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190152 Printed all double excitations greater than 0.061986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0935 % Double Excitation Contribution : 8.9065 % ||T1||/||T2|| : 3.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.581830 | | 3 1 | 2 2 | 13 | | 0.720910 | | 3 1 | 4 2 | 15 | | 0.218773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066009 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082834 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062572 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097942 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074398 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085146 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089991 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086839 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101127 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3920 % Double Excitation Contribution : 9.6080 % ||T1||/||T2|| : 3.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.934091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.102349 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.129463 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103400 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.159157 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120026 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.064042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061994 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= 0.334326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167319 4.552987 2 0.257334 7.002421 3 0.334326 9.097471 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.466314806007225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5530 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3945 % Double Excitation Contribution : 9.6055 % ||T1||/||T2|| : 3.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.749737 | | 3 1 | 2 2 | 13 | | -0.554075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102679 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090208 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113853 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096552 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074059 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075897 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072937 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076632 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071228 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190152 Printed all double excitations greater than 0.061986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0024 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0935 % Double Excitation Contribution : 8.9065 % ||T1||/||T2|| : 3.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.581830 | | 3 1 | 2 2 | 13 | | 0.720910 | | 3 1 | 4 2 | 15 | | 0.218773 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066009 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082834 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062572 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097942 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074398 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085146 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089991 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086839 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101127 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091962 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059688 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3920 % Double Excitation Contribution : 9.6080 % ||T1||/||T2|| : 3.0672 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.934091 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.102349 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | 0.129463 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.103400 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.159157 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.120026 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | -0.064042 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.190149 Printed all double excitations greater than 0.061994 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= 0.257334 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167326 4.553172 2 0.257340 7.002568 Converged root to diff. -0.000005 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.543301100958078 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3945 % Double Excitation Contribution : 9.6055 % ||T1||/||T2|| : 3.0677 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.749744 | | 3 1 | 2 2 | 13 | | -0.554066 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092327 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102680 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090209 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113854 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096553 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074057 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075896 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072936 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076630 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071226 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190152 Printed all double excitations greater than 0.061986 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0935 % Double Excitation Contribution : 8.9065 % ||T1||/||T2|| : 3.1981 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.581820 | | 3 1 | 2 2 | 13 | | 0.720918 | | 3 1 | 4 2 | 15 | | 0.218775 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.066008 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.082833 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.062571 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.097940 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.074397 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.085147 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.089992 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086840 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.101128 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.091963 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190886 Printed all double excitations greater than 0.059688 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.167326 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.167334 4.553392 Converged root to diff. -0.000008 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.633306658801132 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.4017 % Double Excitation Contribution : 9.5983 % ||T1||/||T2|| : 3.0690 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.749779 | | 3 1 | 2 2 | 13 | | -0.554085 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.092265 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.102624 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.090165 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.113817 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096538 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074010 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.075857 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.072900 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.076609 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.071214 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.190160 Printed all double excitations greater than 0.061962 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 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= 0.321111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1453932692 3.9563521084 2 0.2481846613 6.7534481740 3 0.3208472518 8.7306978414 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.655247469704501 @@ 3 2 -7.552456077543539 @@ 3 3 -7.479793487059106 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.0098 % / 1.5529 % ||T1||/||T2|| : 7.9369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.674125 | | 3 1 | 2 2 | 13 | | -0.639290 | | 3 1 | 3 2 | 14 | | 0.248222 | | 3 1 | 4 2 | 15 | | -0.223837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033614 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038323 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027233 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027597 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7772 % Double Excitation Contribution (+/-): 0.0079 % / 2.2149 % ||T1||/||T2|| : 6.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.712198 | | 3 1 | 2 2 | 13 | | 0.609978 | | 3 1 | 4 2 | 15 | | 0.251043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8604 % Double Excitation Contribution (+/-): 0.0085 % / 2.1310 % ||T1||/||T2|| : 6.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.310425 | | 3 1 | 3 2 | 14 | | 0.926609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029332 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.054375 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057134 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048051 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.061804 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029254 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= 0.320847 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145393 3.956352 2 0.248185 6.753448 3 0.320847 8.730698 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -7.479793493602769 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.0098 % / 1.5529 % ||T1||/||T2|| : 7.9369 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.674125 | | 3 1 | 2 2 | 13 | | -0.639290 | | 3 1 | 3 2 | 14 | | 0.248222 | | 3 1 | 4 2 | 15 | | -0.223837 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033614 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038323 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027233 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027597 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7772 % Double Excitation Contribution (+/-): 0.0079 % / 2.2149 % ||T1||/||T2|| : 6.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.712198 | | 3 1 | 2 2 | 13 | | 0.609978 | | 3 1 | 4 2 | 15 | | 0.251043 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029818 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8604 % Double Excitation Contribution (+/-): 0.0085 % / 2.1310 % ||T1||/||T2|| : 6.7630 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | 0.310425 | | 3 1 | 3 2 | 14 | | 0.926609 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029332 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.054375 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | -0.057134 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.048051 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.061804 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.053512 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029254 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= 0.248185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145392 3.956322 2 0.248183 6.753409 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.552457533672785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.0098 % / 1.5529 % ||T1||/||T2|| : 7.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.674129 | | 3 1 | 2 2 | 13 | | -0.639287 | | 3 1 | 3 2 | 14 | | 0.248221 | | 3 1 | 4 2 | 15 | | -0.223836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033615 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038324 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027232 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027596 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7772 % Double Excitation Contribution (+/-): 0.0079 % / 2.2149 % ||T1||/||T2|| : 6.6324 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.712195 | | 3 1 | 2 2 | 13 | | 0.609981 | | 3 1 | 4 2 | 15 | | 0.251045 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.043268 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.050370 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.042914 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.060715 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.049249 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.031343 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.037145 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039247 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.031801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9796 Printed all single excitations greater than 0.197765 Printed all double excitations greater than 0.029818 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.145392 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.145391 3.956283 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.655250024058686 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4373 % Double Excitation Contribution (+/-): 0.0098 % / 1.5529 % ||T1||/||T2|| : 7.9368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.674129 | | 3 1 | 2 2 | 13 | | -0.639287 | | 3 1 | 3 2 | 14 | | 0.248221 | | 3 1 | 4 2 | 15 | | -0.223836 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033786 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040252 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033615 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.046068 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038324 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027232 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032791 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027596 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.035988 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030989 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198431 Printed all double excitations greater than 0.025001 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 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= 0.676786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3297787781 8.9737370363 2 0.5328423406 14.4993776537 3 0.6668671069 18.1463770641 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.470861960712773 @@ 4 2 -7.267798398246819 @@ 4 3 -7.133773631911235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1718 % Double Excitation Contribution : 9.8282 % ||T1||/||T2|| : 3.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.945077 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.107484 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124107 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107176 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.140879 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.189918 Printed all double excitations greater than 0.062700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.4994 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4377 % Double Excitation Contribution : 97.5623 % ||T1||/||T2|| : 0.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.069894 | | 4 1 | 2 2 | 6 | | -0.060873 | | 4 1 | 3 2 | 7 | | -0.125342 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.274581 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358434 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358434 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.418574 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.225991 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.225991 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7962 Printed all single excitations greater than 0.031226 Printed all double excitations greater than 0.197547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1464 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0397 % Double Excitation Contribution : 95.9603 % ||T1||/||T2|| : 0.2052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.109692 | | 4 1 | 3 2 | 7 | | 0.164425 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.461523 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.249179 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.249190 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.438228 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.244533 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.244533 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8294 Printed all single excitations greater than 0.040198 Printed all double excitations greater than 0.195919 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= 0.666867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329780 8.973760 2 0.532865 14.499994 3 0.666890 18.146992 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.133751017606871 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9738 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1719 % Double Excitation Contribution : 9.8281 % ||T1||/||T2|| : 3.0290 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.945077 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.107485 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124108 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107177 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.140880 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.189918 Printed all double excitations greater than 0.062700 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5000 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4378 % Double Excitation Contribution : 97.5622 % ||T1||/||T2|| : 0.1581 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.069889 | | 4 1 | 2 2 | 6 | | -0.060875 | | 4 1 | 3 2 | 7 | | -0.125345 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.274573 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358429 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358429 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.418582 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.225995 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.225995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7962 Printed all single excitations greater than 0.031227 Printed all double excitations greater than 0.197547 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.1470 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.0396 % Double Excitation Contribution : 95.9604 % ||T1||/||T2|| : 0.2052 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.109690 | | 4 1 | 3 2 | 7 | | 0.164423 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.461528 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.249185 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.249196 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.438220 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.244530 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.244529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8294 Printed all single excitations greater than 0.040197 Printed all double excitations greater than 0.195919 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= 0.532865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329791 8.974077 2 0.533160 14.508022 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= 0.533160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329791 8.974076 2 0.533159 14.508005 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.267481349116553 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1787 % Double Excitation Contribution : 9.8213 % ||T1||/||T2|| : 3.0302 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.945115 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.107431 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.124058 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107143 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.140848 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117513 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.189925 Printed all double excitations greater than 0.062678 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.5080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.4437 % Double Excitation Contribution : 97.5563 % ||T1||/||T2|| : 0.1583 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.069850 | | 4 1 | 2 2 | 6 | | -0.060985 | | 4 1 | 3 2 | 7 | | -0.125548 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.274458 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.358323 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.358323 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.418509 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.226079 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.226079 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7961 Printed all single excitations greater than 0.031265 Printed all double excitations greater than 0.197541 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329808 8.974529 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.470832853129346 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1886 % Double Excitation Contribution : 9.8114 % ||T1||/||T2|| : 3.0319 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.945167 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.107337 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | 0.123973 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.107082 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.140785 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.117484 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9825 Printed all single excitations greater than 0.189935 Printed all double excitations greater than 0.062646 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 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= 0.661059 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3300758796 8.9818215781 2 0.5227010653 14.2234195152 3 0.6506164768 17.7041749236 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.470564859262337 @@ 4 2 -7.277939673540926 @@ 4 3 -7.150024262053884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7153 % Double Excitation Contribution (+/-): 0.0081 % / 2.2767 % ||T1||/||T2|| : 6.5398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983440 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.055326 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063880 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054450 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.072743 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2234 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0189 % / 99.9811 % ||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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273719 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362550 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362550 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.437700 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.239911 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.206404 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.239911 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.206404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8542 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5391 % Double Excitation Contribution (+/-): 0.0100 % / 99.4509 % ||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 | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.016847 | | 4 1 | 2 2 | 6 | | -0.059484 | | 4 1 | 3 2 | 7 | | -0.039523 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.504388 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.244438 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.366790 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.504388 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.244438 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.366790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.014685 Printed all double excitations greater than 0.199460 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= 0.650616 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330076 8.981813 2 0.522725 14.224081 3 0.650641 17.704848 Converged root to diff. -0.000025 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.149999519752471 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9818 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7153 % Double Excitation Contribution (+/-): 0.0081 % / 2.2767 % ||T1||/||T2|| : 6.5398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983440 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.055326 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063880 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054450 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.072743 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2241 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0189 % / 99.9811 % ||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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273719 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362550 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362550 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.437700 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.239911 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.206404 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.239911 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.206404 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8542 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.7048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5391 % Double Excitation Contribution (+/-): 0.0100 % / 99.4509 % ||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 | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.016846 | | 4 1 | 2 2 | 6 | | -0.059484 | | 4 1 | 3 2 | 7 | | -0.039523 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.504388 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.244438 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | 0.366790 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.504388 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | 0.244438 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | -0.366790 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.014685 Printed all double excitations greater than 0.199460 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= 0.522725 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330072 8.981715 2 0.523013 14.231904 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= 0.523013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330072 8.981715 2 0.523012 14.231887 Converged root to diff. 0.000001 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.277628501239123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7153 % Double Excitation Contribution (+/-): 0.0081 % / 2.2767 % ||T1||/||T2|| : 6.5398 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983440 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.055326 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063880 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054450 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.072743 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061269 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197702 Printed all double excitations greater than 0.030231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.2319 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0189 % / 99.9811 % ||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 | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.273664 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362489 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362489 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.437613 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.239967 | | 3 2 1 1 | 4 2 2 2 | 15 13 | (-) 279 | -0.206378 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.239967 | | 3 2 1 1 | 2 4 2 2 | 13 15 | (-) 321 | -0.206378 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8541 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.330072 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330089 8.982186 Converged root to diff. -0.000017 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.470551484384448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7185 % Double Excitation Contribution (+/-): 0.0080 % / 2.2735 % ||T1||/||T2|| : 6.5446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.983457 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.055251 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.063807 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.054401 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.072696 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.061258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.197705 Printed all double excitations greater than 0.030209 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.7387116069 Total MP2 energy: -7.7885682312 Total CC2 energy: -7.7887074610 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1310722 | 3.56665 | 28767.012 | 96.71 | | ^1A1 | 2 | 0.2385937 | 6.49246 | 52365.262 | 95.86 | | ^1A1 | 3 | 0.2553395 | 6.94814 | 56040.536 | 95.77 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1111557 | 3.02470 | 24395.866 | 99.51 | | ^3A1 | 2 | 0.2142416 | 5.82981 | 47020.605 | 99.24 | | ^3A1 | 3 | 0.2551222 | 6.94223 | 55992.860 | 98.94 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1756835 | 4.78059 | 38558.063 | 95.66 | | ^1B1 | 2 | 0.2630041 | 7.15671 | 57722.736 | 95.55 | | ^1B1 | 3 | 0.3439266 | 9.35872 | 75483.174 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1489585 | 4.05337 | 32692.602 | 99.49 | | ^3B1 | 2 | 0.2526612 | 6.87526 | 55452.723 | 98.91 | | ^3B1 | 3 | 0.3275792 | 8.91388 | 71895.330 | 99.20 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1756835 | 4.78059 | 38558.063 | 95.66 | | ^1B2 | 2 | 0.2630041 | 7.15671 | 57722.736 | 95.55 | | ^1B2 | 3 | 0.3439266 | 9.35872 | 75483.174 | 95.93 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1489585 | 4.05337 | 32692.602 | 99.49 | | ^3B2 | 2 | 0.2526612 | 6.87526 | 55452.723 | 98.91 | | ^3B2 | 3 | 0.3275792 | 8.91388 | 71895.330 | 99.20 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3379858 | 9.19706 | 74179.298 | 95.42 | | ^1A2 | 2 | 0.6973958 | 18.97710 | 153060.682 | 0.06 | | ^1A2 | 3 | 0.7650490 | 20.81804 | 167908.849 | 84.41 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3384914 | 9.21082 | 74290.277 | 99.18 | | ^3A2 | 2 | 0.6971898 | 18.97150 | 153015.476 | 0.00 | | ^3A2 | 3 | 0.7643891 | 20.80009 | 167764.011 | 98.91 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6576353070 2 ^1A1 -7.5501137702 3 ^1A1 -7.5333679884 1 ^3A1 -7.6775517168 2 ^3A1 -7.5744658180 3 ^3A1 -7.5335852170 1 ^1B1 -7.6130239956 2 ^1B1 -7.5257033231 3 ^1B1 -7.4447808121 1 ^3B1 -7.6397490057 2 ^3B1 -7.5360462600 3 ^3B1 -7.4611282313 1 ^1B2 -7.6130239956 2 ^1B2 -7.5257033231 3 ^1B2 -7.4447808121 1 ^3B2 -7.6397490057 2 ^3B2 -7.5360462600 3 ^3B2 -7.4611282313 1 ^1A2 -7.4507217066 2 ^1A2 -7.0913116750 3 ^1A2 -7.0236584461 1 ^3A2 -7.4502160487 2 ^3A2 -7.0915176451 3 ^3A2 -7.0243183766 Total SCF energy: -7.7387116069 Total RSTAR energy: -7.7887074610 Total CCSD energy: -7.8004031261 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1240089 | 3.37445 | 27216.798 | 91.86 | | ^1A1 | 2 | 0.2312634 | 6.29300 | 50756.458 | 91.16 | | ^1A1 | 3 | 0.2509631 | 6.82905 | 55080.040 | 92.03 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1099694 | 2.99242 | 24135.490 | 98.86 | | ^3A1 | 2 | 0.2110137 | 5.74198 | 46312.157 | 98.28 | | ^3A1 | 3 | 0.2501203 | 6.80612 | 54895.069 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1677792 | 4.56550 | 36823.278 | 90.67 | | ^1B1 | 2 | 0.2576961 | 7.01227 | 56557.755 | 91.34 | | ^1B1 | 3 | 0.3346865 | 9.10728 | 73455.196 | 90.64 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1455801 | 3.96144 | 31951.142 | 98.49 | | ^3B1 | 2 | 0.2484763 | 6.76139 | 54534.252 | 97.84 | | ^3B1 | 3 | 0.3211111 | 8.73788 | 70475.731 | 97.93 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1677792 | 4.56550 | 36823.278 | 90.67 | | ^1B2 | 2 | 0.2576961 | 7.01227 | 56557.755 | 91.34 | | ^1B2 | 3 | 0.3346865 | 9.10728 | 73455.196 | 90.64 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1455801 | 3.96144 | 31951.142 | 98.49 | | ^3B2 | 2 | 0.2484763 | 6.76139 | 54534.252 | 97.84 | | ^3B2 | 3 | 0.3211111 | 8.73788 | 70475.731 | 97.93 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3301923 | 8.98499 | 72468.836 | 90.46 | | ^1A2 | 2 | 0.5429741 | 14.77508 | 119169.035 | 2.67 | | ^1A2 | 3 | 0.6767864 | 18.41629 | 148537.436 | 4.94 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3303682 | 8.98978 | 72507.432 | 97.79 | | ^3A2 | 2 | 0.5331064 | 14.50656 | 117003.323 | 0.00 | | ^3A2 | 3 | 0.6610587 | 17.98832 | 145085.606 | 0.65 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6763942697 2 ^1A1 -7.5691396834 3 ^1A1 -7.5494399967 1 ^3A1 -7.6904337433 2 ^3A1 -7.5893894098 3 ^3A1 -7.5502827848 1 ^1B1 -7.6326239252 2 ^1B1 -7.5427070298 3 ^1B1 -7.4657166252 1 ^3B1 -7.6548230098 2 ^3B1 -7.5519267899 3 ^3B1 -7.4792920677 1 ^1B2 -7.6326239252 2 ^1B2 -7.5427070298 3 ^1B2 -7.4657166252 1 ^3B2 -7.6548230098 2 ^3B2 -7.5519267899 3 ^3B2 -7.4792920677 1 ^1A2 -7.4702108127 2 ^1A2 -7.2574290470 3 ^1A2 -7.1236167643 1 ^3A2 -7.4700349532 2 ^3A2 -7.2672967566 3 ^3A2 -7.1393444599 Total SCF energy: -7.7387116069 Total RSTAR energy: -7.8004031261 Total CC3 energy: -7.8006407389 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1234949 | 3.36047 | 27103.997 | 91.57 | | ^1A1 | 2 | 0.2308438 | 6.28158 | 50664.367 | 90.94 | | ^1A1 | 3 | 0.2506594 | 6.82079 | 55013.373 | 91.80 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1099346 | 2.99147 | 24127.860 | 98.83 | | ^3A1 | 2 | 0.2108115 | 5.73647 | 46267.768 | 98.22 | | ^3A1 | 3 | 0.2498066 | 6.79758 | 54826.201 | 97.72 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1673341 | 4.55339 | 36725.585 | 90.40 | | ^1B1 | 2 | 0.2573396 | 7.00257 | 56479.522 | 91.09 | | ^1B1 | 3 | 0.3343259 | 9.09747 | 73376.060 | 90.39 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1453907 | 3.95628 | 31909.573 | 98.44 | | ^3B1 | 2 | 0.2481832 | 6.75341 | 54469.917 | 97.78 | | ^3B1 | 3 | 0.3208472 | 8.73070 | 70417.830 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1673341 | 4.55339 | 36725.585 | 90.40 | | ^1B2 | 2 | 0.2573396 | 7.00257 | 56479.522 | 91.09 | | ^1B2 | 3 | 0.3343259 | 9.09747 | 73376.060 | 90.39 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1453907 | 3.95628 | 31909.573 | 98.44 | | ^3B2 | 2 | 0.2481832 | 6.75341 | 54469.917 | 97.78 | | ^3B2 | 3 | 0.3208472 | 8.73070 | 70417.830 | 97.86 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3298079 | 8.97453 | 72384.463 | 90.19 | | ^1A2 | 2 | 0.5331594 | 14.50800 | 117014.959 | 2.44 | | ^1A2 | 3 | 0.6668897 | 18.14699 | 146365.374 | 4.04 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3300893 | 8.98219 | 72446.217 | 97.72 | | ^3A2 | 2 | 0.5230122 | 14.23189 | 114787.917 | 0.00 | | ^3A2 | 3 | 0.6506412 | 17.70485 | 142799.240 | 0.54 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6771458395 2 ^1A1 -7.5697968936 3 ^1A1 -7.5499813650 1 ^3A1 -7.6907061186 2 ^3A1 -7.5898292749 3 ^3A1 -7.5508341863 1 ^1B1 -7.6333066588 2 ^1B1 -7.5433011010 3 ^1B1 -7.4663148060 1 ^3B1 -7.6552500241 2 ^3B1 -7.5524575337 3 ^3B1 -7.4797934936 1 ^1B2 -7.6333066588 2 ^1B2 -7.5433011010 3 ^1B2 -7.4663148060 1 ^3B2 -7.6552500241 2 ^3B2 -7.5524575337 3 ^3B2 -7.4797934936 1 ^1A2 -7.4708328531 2 ^1A2 -7.2674813491 3 ^1A2 -7.1337510176 1 ^3A2 -7.4705514844 2 ^3A2 -7.2776285012 3 ^3A2 -7.1499995198 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 645.154 111.035 Date and time (Linux) : Wed Oct 9 17:24:02 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 46 seconds Total wall time used in DALTON: 1 minute 51 seconds Date and time (Linux) : Wed Oct 9 17:24:02 2019 Host name : nazare078.cluster