************************************************************************ *************** 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 17:25:21 2019 Host name : nazare077.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *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 0.31 seconds Total CPU time used in HERMIT: 0.33 seconds Total wall time used in HERMIT: 0.06 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 17:25:21 2019 Host name : nazare077.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 -Implicit frozen core calculation -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 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 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 : 0.192 0.025 .-----------------------------------. | --- 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 17:25:21 2019 Host name : nazare077.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 : 0.26 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:21 2019 Host name : nazare077.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4847 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -7.7681784400570582 Iter. 1: Coupled cluster CC2 energy : -7.7681767883769153 Iter. 2: Coupled cluster CC2 energy : -7.7682370850033884 Iter. 3: Coupled cluster CC2 energy : -7.7682395534868460 Iter. 4: Coupled cluster CC2 energy : -7.7682384719097959 Iter. 5: Coupled cluster CC2 energy : -7.7682389984194664 Iter. 6: Coupled cluster CC2 energy : -7.7682389936234140 CC2 energy converged to within 0.10D-07 is -7.768238993623 Final 2-norm of the CC vector function: 4.51879479D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7387116069 Total MP2 energy: -7.7681784401 Total CC2 energy: -7.7682389936 +--------------------------------------------+ ! 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: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1337913563 3.6406479995 2 0.2391705876 6.5081627517 3 0.2565919412 6.9822218978 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.634447637350294 @@ 1 2 -7.529068405995816 @@ 1 3 -7.511647052399180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7194 % Double Excitation Contribution : 3.2806 % ||T1||/||T2|| : 5.4298 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.868824 | | 1 1 | 2 1 | 2 | | -0.217415 | | 1 1 | 3 1 | 3 | | 0.372257 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066691 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.086721 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.068758 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.065069 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.055239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196692 Printed all double excitations greater than 0.036225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.5082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8670 % Double Excitation Contribution : 4.1330 % ||T1||/||T2|| : 4.8161 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.912374 | | 1 1 | 3 1 | 3 | | 0.298531 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.056144 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.096368 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.049315 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.059537 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.102751 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.044345 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.055889 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9776 Printed all single excitations greater than 0.195823 Printed all double excitations greater than 0.040660 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8104 % Double Excitation Contribution : 4.1896 % ||T1||/||T2|| : 4.7821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.434807 | | 1 1 | 2 1 | 2 | | -0.208731 | | 1 1 | 3 1 | 3 | | 0.824464 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.050588 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.041606 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.077999 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.050150 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.076197 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064155 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.073286 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.057589 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.195766 Printed all double excitations greater than 0.040937 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1131372479 3.0786211223 2 0.2144489109 5.8354517087 3 0.2564354488 6.9779635216 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.655101745678350 @@ 1 2 -7.553790082694961 @@ 1 3 -7.511803544850561 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0786 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5415 % Double Excitation Contribution (+/-): 0.0000 % / 0.4585 % ||T1||/||T2|| : 14.7339 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.820549 | | 1 1 | 2 1 | 2 | | -0.360936 | | 1 1 | 3 1 | 3 | | 0.308367 | | 1 1 | 4 1 | 4 | | -0.199566 | | 1 1 | 6 1 | 6 | | 0.199874 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.023046 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026280 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028065 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.015934 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.027099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9907 Printed all single excitations greater than 0.199541 Printed all double excitations greater than 0.013543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2476 % Double Excitation Contribution (+/-): 0.0000 % / 0.7524 % ||T1||/||T2|| : 11.4848 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.312754 | | 1 1 | 2 1 | 2 | | 0.777319 | | 1 1 | 3 1 | 3 | | 0.366598 | | 1 1 | 6 1 | 6 | | -0.338317 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.047074 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.017973 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.022291 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022779 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.029971 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.025566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9778 Printed all single excitations greater than 0.199246 Printed all double excitations greater than 0.017349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9780 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9531 % Double Excitation Contribution (+/-): 0.0000 % / 1.0469 % ||T1||/||T2|| : 9.7224 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.452084 | | 1 1 | 3 1 | 3 | | 0.837817 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.039454 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028021 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024739 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.030943 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.040185 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032216 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.036208 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.028156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9565 Printed all single excitations greater than 0.198950 Printed all double excitations greater than 0.020463 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772322984 4.8227361667 2 0.2642284740 7.1900225259 3 0.3446833724 9.3793116769 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.591006695205808 @@ 2 2 -7.504010519598786 @@ 2 3 -7.423555621234203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6535 % Double Excitation Contribution : 4.3465 % ||T1||/||T2|| : 4.6912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.787233 | | 2 1 | 2 1 | 2 | | -0.552760 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072933 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080922 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068338 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073114 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.055803 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048221 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044622 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5710 % Double Excitation Contribution : 4.4290 % ||T1||/||T2|| : 4.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.570981 | | 2 1 | 2 1 | 2 | | 0.758980 | | 2 1 | 4 1 | 4 | | 0.221700 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058134 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076650 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.044362 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068415 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.059900 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065956 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.062547 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064901 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.056392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9460 % Double Excitation Contribution : 4.0540 % ||T1||/||T2|| : 4.8648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.966550 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.062381 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086243 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065322 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.100385 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.048511 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040269 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1498684771 4.0781287111 2 0.2533529938 6.8940856537 3 0.3284135397 8.9365870098 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.618370516530030 @@ 2 2 -7.514885999872909 @@ 2 3 -7.439825453876588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5106 % Double Excitation Contribution (+/-): 0.0000 % / 0.4894 % ||T1||/||T2|| : 14.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.669547 | | 2 1 | 2 1 | 2 | | -0.644381 | | 2 1 | 3 1 | 3 | | 0.259270 | | 2 1 | 4 1 | 4 | | -0.231078 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019936 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.026081 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020254 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026802 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.020322 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016149 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014110 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017332 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9183 % Double Excitation Contribution (+/-): 0.0000 % / 1.0817 % ||T1||/||T2|| : 9.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.728341 | | 2 1 | 2 1 | 2 | | 0.599248 | | 2 1 | 4 1 | 4 | | 0.246206 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034961 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043196 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032383 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042943 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028099 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022235 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027280 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2133 % Double Excitation Contribution (+/-): 0.0000 % / 0.7867 % ||T1||/||T2|| : 11.2303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.336014 | | 2 1 | 3 1 | 3 | | 0.924868 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019512 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020230 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033072 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036101 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029862 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.033351 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1772322984 4.8227361667 2 0.2642284740 7.1900225259 3 0.3446833724 9.3793116769 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.591006695205806 @@ 3 2 -7.504010519598785 @@ 3 3 -7.423555621234203 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6535 % Double Excitation Contribution : 4.3465 % ||T1||/||T2|| : 4.6912 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.787233 | | 3 1 | 2 1 | 2 | | -0.552760 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072933 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.080922 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068338 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073114 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.055803 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.048221 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.044622 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195605 Printed all double excitations greater than 0.041697 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5710 % Double Excitation Contribution : 4.4290 % ||T1||/||T2|| : 4.6453 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.570981 | | 3 1 | 2 1 | 2 | | 0.758980 | | 3 1 | 4 1 | 4 | | 0.221700 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.058134 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076650 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.044362 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.068415 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.059900 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.065956 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.062547 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.064901 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.056392 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.195521 Printed all double excitations greater than 0.042090 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9460 % Double Excitation Contribution : 4.0540 % ||T1||/||T2|| : 4.8648 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.966550 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.062381 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.086243 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.065322 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.100385 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | 0.048511 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.064826 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.195904 Printed all double excitations greater than 0.040269 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1498684771 4.0781287111 2 0.2533529938 6.8940856537 3 0.3284135397 8.9365870098 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.618370516530028 @@ 3 2 -7.514885999872907 @@ 3 3 -7.439825453876589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0781 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5106 % Double Excitation Contribution (+/-): 0.0000 % / 0.4894 % ||T1||/||T2|| : 14.2591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.669547 | | 3 1 | 2 1 | 2 | | -0.644381 | | 3 1 | 3 1 | 3 | | 0.259270 | | 3 1 | 4 1 | 4 | | -0.231078 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.019936 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.026081 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020254 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.026802 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.020322 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.016149 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.014110 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017332 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.015882 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.199510 Printed all double excitations greater than 0.013992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8941 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9183 % Double Excitation Contribution (+/-): 0.0000 % / 1.0817 % ||T1||/||T2|| : 9.5626 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.728341 | | 3 1 | 2 1 | 2 | | 0.599248 | | 3 1 | 4 1 | 4 | | 0.246206 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.034961 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.043196 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.032383 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.042943 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.028099 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022235 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.027280 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.023856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198915 Printed all double excitations greater than 0.020801 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9366 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2133 % Double Excitation Contribution (+/-): 0.0000 % / 0.7867 % ||T1||/||T2|| : 11.2303 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.336014 | | 3 1 | 3 1 | 3 | | 0.924868 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.019512 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020230 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.033072 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.036101 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029862 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.033351 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028357 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.199212 Printed all double excitations greater than 0.017739 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 6 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3387126470 9.2168399744 2 0.6973975817 18.9771535424 3 0.7660936745 20.8464693165 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.429526346620866 @@ 4 2 -7.070841411935214 @@ 4 3 -7.002145319166713 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2168 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4341 % Double Excitation Contribution : 4.5659 % ||T1||/||T2|| : 4.5718 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973013 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.080246 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.090708 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.083375 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.085887 | | 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | 0.045566 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.066063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195381 Printed all double excitations greater than 0.042736 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.9772 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0598 % Double Excitation Contribution : 99.9402 % ||T1||/||T2|| : 0.0245 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.023633 | | 4 1 | 3 1 | 3 | | 0.005909 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999628 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004892 Printed all double excitations greater than 0.199940 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.8465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4330 % Double Excitation Contribution : 16.5670 % ||T1||/||T2|| : 2.2441 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.719971 | | 4 1 | 3 1 | 3 | | 0.555123 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.218649 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.218649 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.129161 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.182683 Printed all double excitations greater than 0.081405 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.215 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3392162036 9.2305424456 2 0.6971898158 18.9714999458 3 0.7652826740 20.8244008713 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.429022790052523 @@ 4 2 -7.071049177794142 @@ 4 3 -7.002956319630002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2305 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1983 % Double Excitation Contribution (+/-): 0.0000 % / 0.8017 % ||T1||/||T2|| : 11.1233 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.990779 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.033433 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.040798 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033554 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.041368 | | 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | -0.019353 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.032877 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199197 Printed all double excitations greater than 0.017908 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 1 1 | 1 1 | (-) 1 | 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 : 20.8244 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8941 % Double Excitation Contribution (+/-): 0.0000 % / 1.1059 % ||T1||/||T2|| : 9.4566 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.688736 | | 4 1 | 3 1 | 3 | | 0.712339 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.046076 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.046071 | | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.027996 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.025278 | | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | -0.021306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.198891 Printed all double excitations greater than 0.021032 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.7682389936234140 Iter. 1: Coupled cluster CCSD energy : -7.7742166146641143 Iter. 2: Coupled cluster CCSD energy : -7.7773840534537184 Iter. 3: Coupled cluster CCSD energy : -7.7774968776627409 Iter. 4: Coupled cluster CCSD energy : -7.7775606090113021 Iter. 5: Coupled cluster CCSD energy : -7.7775613001734953 Iter. 6: Coupled cluster CCSD energy : -7.7775641679847487 Iter. 7: Coupled cluster CCSD energy : -7.7775682432804558 Iter. 8: Coupled cluster CCSD energy : -7.7775687181773749 Iter. 9: Coupled cluster CCSD energy : -7.7775685355681121 Iter. 10: Coupled cluster CCSD energy : -7.7775684588058276 Iter. 11: Coupled cluster CCSD energy : -7.7775684313450482 Iter. 12: Coupled cluster CCSD energy : -7.7775684512856378 Iter. 13: Coupled cluster CCSD energy : -7.7775684569751595 CCSD energy converged to within 0.10D-07 is -7.777568456975 Final 2-norm of the CC vector function: 1.51754223D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7387116069 Total RSTAR energy: -7.7682389936 Total CCSD energy: -7.7775684570 +--------------------------------------------+ ! 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: 417 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 0.1254654685 3.4140890682 2 0.2305965488 6.2748512861 3 0.2510892925 6.8324872102 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.652102988483472 @@ 1 2 -7.546971908203910 @@ 1 3 -7.526479164437951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1695 % Double Excitation Contribution : 8.8305 % ||T1||/||T2|| : 3.2132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.841152 | | 1 1 | 2 1 | 2 | | -0.220199 | | 1 1 | 3 1 | 3 | | 0.359922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190965 Printed all double excitations greater than 0.059432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6834 % Double Excitation Contribution : 9.3166 % ||T1||/||T2|| : 3.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.873292 | | 1 1 | 3 1 | 3 | | 0.322723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190456 Printed all double excitations greater than 0.061046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5359 % Double Excitation Contribution : 8.4641 % ||T1||/||T2|| : 3.2885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.431989 | | 1 1 | 2 1 | 2 | | -0.233465 | | 1 1 | 3 1 | 3 | | 0.793270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.086888 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.072023 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104073 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091635 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.114744 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058186 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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 0.1116770704 3.0388876690 2 0.2104176237 5.7257548033 3 0.2503566453 6.8125508659 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.665891386615339 @@ 1 2 -7.567150833264978 @@ 1 3 -7.527211811634353 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8161 % Double Excitation Contribution (+/-): 0.0000 % / 1.1839 % ||T1||/||T2|| : 9.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.829406 | | 1 1 | 2 1 | 2 | | -0.338993 | | 1 1 | 3 1 | 3 | | 0.320021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1643 % Double Excitation Contribution (+/-): 0.0000 % / 1.8357 % ||T1||/||T2|| : 7.3126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.257045 | | 1 1 | 2 1 | 2 | | 0.795766 | | 1 1 | 3 1 | 3 | | 0.365062 | | 1 1 | 6 1 | 6 | | -0.334203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6513 % Double Excitation Contribution (+/-): 0.0000 % / 2.3487 % ||T1||/||T2|| : 6.4481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.454907 | | 1 1 | 3 1 | 3 | | 0.824006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044569 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.048797 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033572 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.044881 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034194 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053135 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046535 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.059611 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030651 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1681763449 4.5763111367 2 0.2577890069 7.0147957105 3 0.3343203575 9.0973196971 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.609392112053799 @@ 2 2 -7.519779450123845 @@ 2 3 -7.443248099474964 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0800 % Double Excitation Contribution : 9.9200 % ||T1||/||T2|| : 3.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.754258 | | 2 1 | 2 1 | 2 | | -0.546703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189821 Printed all double excitations greater than 0.062992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7970 % Double Excitation Contribution : 9.2030 % ||T1||/||T2|| : 3.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.573492 | | 2 1 | 2 1 | 2 | | 0.726933 | | 2 1 | 4 1 | 4 | | 0.213917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.060673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1336 % Double Excitation Contribution : 9.8664 % ||T1||/||T2|| : 3.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.932483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189877 Printed all double excitations greater than 0.062822 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1460247430 3.9735353863 2 0.2482162929 6.7543089134 3 0.3209359833 8.7331123482 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.631543713960559 @@ 2 2 -7.529352164069583 @@ 2 3 -7.456632473682017 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.0000 % / 1.6115 % ||T1||/||T2|| : 7.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.677301 | | 2 1 | 2 1 | 2 | | -0.636151 | | 2 1 | 3 1 | 3 | | 0.250309 | | 2 1 | 4 1 | 4 | | -0.219689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7188 % Double Excitation Contribution (+/-): 0.0000 % / 2.2812 % ||T1||/||T2|| : 6.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.708557 | | 2 1 | 2 1 | 2 | | 0.613488 | | 2 1 | 4 1 | 4 | | 0.249036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7886 % Double Excitation Contribution (+/-): 0.0000 % / 2.2114 % ||T1||/||T2|| : 6.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.313731 | | 2 1 | 3 1 | 3 | | 0.925211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029741 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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 0.1681763449 4.5763111367 2 0.2577890069 7.0147957105 3 0.3343203575 9.0973196971 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.609392112053801 @@ 3 2 -7.519779450123849 @@ 3 3 -7.443248099474966 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0800 % Double Excitation Contribution : 9.9200 % ||T1||/||T2|| : 3.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.754258 | | 3 1 | 2 1 | 2 | | -0.546703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189821 Printed all double excitations greater than 0.062992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7970 % Double Excitation Contribution : 9.2030 % ||T1||/||T2|| : 3.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.573492 | | 3 1 | 2 1 | 2 | | 0.726933 | | 3 1 | 4 1 | 4 | | 0.213917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.060673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1336 % Double Excitation Contribution : 9.8664 % ||T1||/||T2|| : 3.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.932483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189877 Printed all double excitations greater than 0.062822 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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 0.1460247430 3.9735353863 2 0.2482162929 6.7543089134 3 0.3209359833 8.7331123482 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.631543713960562 @@ 3 2 -7.529352164069588 @@ 3 3 -7.456632473682019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.0000 % / 1.6115 % ||T1||/||T2|| : 7.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.677301 | | 3 1 | 2 1 | 2 | | -0.636151 | | 3 1 | 3 1 | 3 | | 0.250309 | | 3 1 | 4 1 | 4 | | -0.219689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7188 % Double Excitation Contribution (+/-): 0.0000 % / 2.2812 % ||T1||/||T2|| : 6.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.708557 | | 3 1 | 2 1 | 2 | | 0.613488 | | 3 1 | 4 1 | 4 | | 0.249036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7886 % Double Excitation Contribution (+/-): 0.0000 % / 2.2114 % ||T1||/||T2|| : 6.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.313731 | | 3 1 | 3 1 | 3 | | 0.925211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029741 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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 0.3297386468 8.9726450059 2 0.5381581470 14.6440281045 3 0.6717950654 18.2804736356 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.447829810212368 @@ 4 2 -7.239410309948236 @@ 4 3 -7.105773391552676 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9315 % Double Excitation Contribution : 10.0685 % ||T1||/||T2|| : 2.9886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.943849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.189664 Printed all double excitations greater than 0.063462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6405 % Double Excitation Contribution : 97.3595 % ||T1||/||T2|| : 0.1647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.070022 | | 4 1 | 2 1 | 2 | | -0.064287 | | 4 1 | 3 1 | 3 | | -0.131499 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7954 Printed all single excitations greater than 0.032499 Printed all double excitations greater than 0.197342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6236 % Double Excitation Contribution : 95.3764 % ||T1||/||T2|| : 0.2202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.117516 | | 4 1 | 3 1 | 3 | | 0.175958 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460778 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.250333 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.250341 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.429696 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.241312 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.241312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8268 Printed all single excitations greater than 0.043005 Printed all double excitations greater than 0.195322 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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 0.3300634153 8.9814824062 2 0.5285453503 14.3824506001 3 0.6560056982 17.8508230972 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.447505041718916 @@ 4 2 -7.249023106647886 @@ 4 3 -7.121562758792527 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6480 % Double Excitation Contribution (+/-): 0.0000 % / 2.3520 % ||T1||/||T2|| : 6.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3825 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 1 1 | 1 1 | (-) 1 | -0.273704 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8522 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 : 17.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5794 % Double Excitation Contribution (+/-): 0.0000 % / 99.4206 % ||T1||/||T2|| : 0.0763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.018263 | | 4 1 | 2 1 | 2 | | -0.061173 | | 4 1 | 3 1 | 3 | | -0.041381 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.502738 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.249110 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.364723 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.502738 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.249110 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.364723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.015224 Printed all double excitations greater than 0.199420 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.7775684569751595 Iter. 1: Coupled cluster CC3 energy : -7.7775684555864606 CC3 energy converged to within 0.10D-07 is -7.777568455586 Final 2-norm of the CC vector function: 8.19149945D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.7387116069 Total RSTAR energy: -7.7775684570 Total CC3 energy: -7.7775684556 +--------------------------------------------+ ! 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: 417 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= 0.251089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1254654716 3.4140891528 2 0.2305965504 6.2748513307 3 0.2510892932 6.8324872279 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.652102983987273 @@ 1 2 -7.546971905176007 @@ 1 3 -7.526479162400205 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1695 % Double Excitation Contribution : 8.8305 % ||T1||/||T2|| : 3.2132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.841152 | | 1 1 | 2 1 | 2 | | -0.220199 | | 1 1 | 3 1 | 3 | | 0.359922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190965 Printed all double excitations greater than 0.059432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6834 % Double Excitation Contribution : 9.3166 % ||T1||/||T2|| : 3.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.873292 | | 1 1 | 3 1 | 3 | | 0.322723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190456 Printed all double excitations greater than 0.061046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5359 % Double Excitation Contribution : 8.4641 % ||T1||/||T2|| : 3.2885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.431989 | | 1 1 | 2 1 | 2 | | -0.233465 | | 1 1 | 3 1 | 3 | | 0.793270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.086888 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.072023 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104073 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091635 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.114744 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058186 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= 0.251089 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125465 3.414089 2 0.230597 6.274851 3 0.251089 6.832487 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 -7.526479162400202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1695 % Double Excitation Contribution : 8.8305 % ||T1||/||T2|| : 3.2132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.841152 | | 1 1 | 2 1 | 2 | | -0.220199 | | 1 1 | 3 1 | 3 | | 0.359922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190965 Printed all double excitations greater than 0.059432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6834 % Double Excitation Contribution : 9.3166 % ||T1||/||T2|| : 3.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.873292 | | 1 1 | 3 1 | 3 | | 0.322723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190456 Printed all double excitations greater than 0.061046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8325 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5359 % Double Excitation Contribution : 8.4641 % ||T1||/||T2|| : 3.2885 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.431989 | | 1 1 | 2 1 | 2 | | -0.233465 | | 1 1 | 3 1 | 3 | | 0.793270 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.086888 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.072023 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.104073 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.091635 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.114744 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9621 Printed all single excitations greater than 0.191349 Printed all double excitations greater than 0.058186 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= 0.230597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125465 3.414089 2 0.230597 6.274851 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.546971905176007 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1695 % Double Excitation Contribution : 8.8305 % ||T1||/||T2|| : 3.2132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.841152 | | 1 1 | 2 1 | 2 | | -0.220199 | | 1 1 | 3 1 | 3 | | 0.359922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190965 Printed all double excitations greater than 0.059432 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.2749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6834 % Double Excitation Contribution : 9.3166 % ||T1||/||T2|| : 3.1199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.873292 | | 1 1 | 3 1 | 3 | | 0.322723 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087828 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.120466 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.094443 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.163066 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.107142 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190456 Printed all double excitations greater than 0.061046 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.125465 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.125465 3.414089 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.652102983987276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1695 % Double Excitation Contribution : 8.8305 % ||T1||/||T2|| : 3.2132 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.841152 | | 1 1 | 2 1 | 2 | | -0.220199 | | 1 1 | 3 1 | 3 | | 0.359922 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.094585 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.131386 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.109232 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.121156 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105147 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.190965 Printed all double excitations greater than 0.059432 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 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= 0.250357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1116770683 3.0388876126 2 0.2104176259 5.7257548625 3 0.2503566480 6.8125509376 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.665891387299399 @@ 1 2 -7.567150829701155 @@ 1 3 -7.527211807609977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8161 % Double Excitation Contribution (+/-): 0.0000 % / 1.1839 % ||T1||/||T2|| : 9.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.829406 | | 1 1 | 2 1 | 2 | | -0.338993 | | 1 1 | 3 1 | 3 | | 0.320021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1643 % Double Excitation Contribution (+/-): 0.0000 % / 1.8357 % ||T1||/||T2|| : 7.3126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.257045 | | 1 1 | 2 1 | 2 | | 0.795766 | | 1 1 | 3 1 | 3 | | 0.365062 | | 1 1 | 6 1 | 6 | | -0.334203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6513 % Double Excitation Contribution (+/-): 0.0000 % / 2.3487 % ||T1||/||T2|| : 6.4481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.454907 | | 1 1 | 3 1 | 3 | | 0.824006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044569 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.048797 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033572 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.044881 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034194 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053135 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046535 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.059611 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030651 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= 0.250357 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111677 3.038888 2 0.210418 5.725755 3 0.250357 6.812551 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 -7.527211807609977 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8161 % Double Excitation Contribution (+/-): 0.0000 % / 1.1839 % ||T1||/||T2|| : 9.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.829406 | | 1 1 | 2 1 | 2 | | -0.338993 | | 1 1 | 3 1 | 3 | | 0.320021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1643 % Double Excitation Contribution (+/-): 0.0000 % / 1.8357 % ||T1||/||T2|| : 7.3126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.257045 | | 1 1 | 2 1 | 2 | | 0.795766 | | 1 1 | 3 1 | 3 | | 0.365062 | | 1 1 | 6 1 | 6 | | -0.334203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027098 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6513 % Double Excitation Contribution (+/-): 0.0000 % / 2.3487 % ||T1||/||T2|| : 6.4481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.454907 | | 1 1 | 3 1 | 3 | | 0.824006 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.044569 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.048797 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.033572 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.044881 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.034194 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.053135 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.046535 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.059611 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050837 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.197637 Printed all double excitations greater than 0.030651 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= 0.210418 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111677 3.038888 2 0.210418 5.725755 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.567150829701155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8161 % Double Excitation Contribution (+/-): 0.0000 % / 1.1839 % ||T1||/||T2|| : 9.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.829406 | | 1 1 | 2 1 | 2 | | -0.338993 | | 1 1 | 3 1 | 3 | | 0.320021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.7258 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1643 % Double Excitation Contribution (+/-): 0.0000 % / 1.8357 % ||T1||/||T2|| : 7.3126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.257045 | | 1 1 | 2 1 | 2 | | 0.795766 | | 1 1 | 3 1 | 3 | | 0.365062 | | 1 1 | 6 1 | 6 | | -0.334203 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.064335 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.038501 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.027836 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036909 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042810 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.046080 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.030420 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9782 Printed all single excitations greater than 0.198156 Printed all double excitations greater than 0.027098 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111677 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.111677 3.038888 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.665891387299399 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0389 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8161 % Double Excitation Contribution (+/-): 0.0000 % / 1.1839 % ||T1||/||T2|| : 9.1362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.829406 | | 1 1 | 2 1 | 2 | | -0.338993 | | 1 1 | 3 1 | 3 | | 0.320021 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034100 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037102 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048564 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.023187 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.046545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9554 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021761 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.334320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1681763449 4.5763111373 2 0.2577890068 7.0147957082 3 0.3343203573 9.0973196924 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.609392110642815 @@ 2 2 -7.519779448821364 @@ 2 3 -7.443248098260884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0800 % Double Excitation Contribution : 9.9200 % ||T1||/||T2|| : 3.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.754258 | | 2 1 | 2 1 | 2 | | -0.546703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189821 Printed all double excitations greater than 0.062992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7970 % Double Excitation Contribution : 9.2030 % ||T1||/||T2|| : 3.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.573492 | | 2 1 | 2 1 | 2 | | 0.726933 | | 2 1 | 4 1 | 4 | | 0.213917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.060673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1336 % Double Excitation Contribution : 9.8664 % ||T1||/||T2|| : 3.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.932483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189877 Printed all double excitations greater than 0.062822 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= 0.334320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168176 4.576311 2 0.257789 7.014796 3 0.334320 9.097320 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 -7.443248098260884 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0800 % Double Excitation Contribution : 9.9200 % ||T1||/||T2|| : 3.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.754258 | | 2 1 | 2 1 | 2 | | -0.546703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189821 Printed all double excitations greater than 0.062992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7970 % Double Excitation Contribution : 9.2030 % ||T1||/||T2|| : 3.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.573492 | | 2 1 | 2 1 | 2 | | 0.726933 | | 2 1 | 4 1 | 4 | | 0.213917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.060673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1336 % Double Excitation Contribution : 9.8664 % ||T1||/||T2|| : 3.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.932483 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189877 Printed all double excitations greater than 0.062822 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= 0.257789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168176 4.576311 2 0.257789 7.014796 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.519779448821364 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0800 % Double Excitation Contribution : 9.9200 % ||T1||/||T2|| : 3.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.754258 | | 2 1 | 2 1 | 2 | | -0.546703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189821 Printed all double excitations greater than 0.062992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7970 % Double Excitation Contribution : 9.2030 % ||T1||/||T2|| : 3.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.573492 | | 2 1 | 2 1 | 2 | | 0.726933 | | 2 1 | 4 1 | 4 | | 0.213917 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.060673 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168176 4.576311 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.609392110642815 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0800 % Double Excitation Contribution : 9.9200 % ||T1||/||T2|| : 3.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.754258 | | 2 1 | 2 1 | 2 | | -0.546703 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189821 Printed all double excitations greater than 0.062992 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.320936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1460247442 3.9735354177 2 0.2482162954 6.7543089808 3 0.3209359858 8.7331124167 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.631543711419309 @@ 2 2 -7.529352160205184 @@ 2 3 -7.456632469774990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.0000 % / 1.6115 % ||T1||/||T2|| : 7.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.677301 | | 2 1 | 2 1 | 2 | | -0.636151 | | 2 1 | 3 1 | 3 | | 0.250309 | | 2 1 | 4 1 | 4 | | -0.219689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7188 % Double Excitation Contribution (+/-): 0.0000 % / 2.2812 % ||T1||/||T2|| : 6.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.708557 | | 2 1 | 2 1 | 2 | | 0.613488 | | 2 1 | 4 1 | 4 | | 0.249036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7886 % Double Excitation Contribution (+/-): 0.0000 % / 2.2114 % ||T1||/||T2|| : 6.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.313731 | | 2 1 | 3 1 | 3 | | 0.925211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029741 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= 0.320936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146025 3.973535 2 0.248216 6.754309 3 0.320936 8.733112 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 -7.456632469774990 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.0000 % / 1.6115 % ||T1||/||T2|| : 7.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.677301 | | 2 1 | 2 1 | 2 | | -0.636151 | | 2 1 | 3 1 | 3 | | 0.250309 | | 2 1 | 4 1 | 4 | | -0.219689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7188 % Double Excitation Contribution (+/-): 0.0000 % / 2.2812 % ||T1||/||T2|| : 6.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.708557 | | 2 1 | 2 1 | 2 | | 0.613488 | | 2 1 | 4 1 | 4 | | 0.249036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7886 % Double Excitation Contribution (+/-): 0.0000 % / 2.2114 % ||T1||/||T2|| : 6.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.313731 | | 2 1 | 3 1 | 3 | | 0.925211 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029741 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= 0.248216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146025 3.973535 2 0.248216 6.754309 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.529352160205183 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.0000 % / 1.6115 % ||T1||/||T2|| : 7.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.677301 | | 2 1 | 2 1 | 2 | | -0.636151 | | 2 1 | 3 1 | 3 | | 0.250309 | | 2 1 | 4 1 | 4 | | -0.219689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7188 % Double Excitation Contribution (+/-): 0.0000 % / 2.2812 % ||T1||/||T2|| : 6.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.708557 | | 2 1 | 2 1 | 2 | | 0.613488 | | 2 1 | 4 1 | 4 | | 0.249036 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030207 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146025 3.973535 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.631543711419308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.0000 % / 1.6115 % ||T1||/||T2|| : 7.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.677301 | | 2 1 | 2 1 | 2 | | -0.636151 | | 2 1 | 3 1 | 3 | | 0.250309 | | 2 1 | 4 1 | 4 | | -0.219689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 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= 0.334320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1681763449 4.5763111373 2 0.2577890068 7.0147957082 3 0.3343203573 9.0973196924 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.609392110642814 @@ 3 2 -7.519779448821363 @@ 3 3 -7.443248098260885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0800 % Double Excitation Contribution : 9.9200 % ||T1||/||T2|| : 3.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.754258 | | 3 1 | 2 1 | 2 | | -0.546703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189821 Printed all double excitations greater than 0.062992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7970 % Double Excitation Contribution : 9.2030 % ||T1||/||T2|| : 3.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.573492 | | 3 1 | 2 1 | 2 | | 0.726933 | | 3 1 | 4 1 | 4 | | 0.213917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.060673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1336 % Double Excitation Contribution : 9.8664 % ||T1||/||T2|| : 3.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.932483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189877 Printed all double excitations greater than 0.062822 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= 0.334320 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168176 4.576311 2 0.257789 7.014796 3 0.334320 9.097320 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 -7.443248098260886 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0800 % Double Excitation Contribution : 9.9200 % ||T1||/||T2|| : 3.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.754258 | | 3 1 | 2 1 | 2 | | -0.546703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189821 Printed all double excitations greater than 0.062992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7970 % Double Excitation Contribution : 9.2030 % ||T1||/||T2|| : 3.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.573492 | | 3 1 | 2 1 | 2 | | 0.726933 | | 3 1 | 4 1 | 4 | | 0.213917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.060673 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.0973 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1336 % Double Excitation Contribution : 9.8664 % ||T1||/||T2|| : 3.0225 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.932483 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.105266 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | 0.131489 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.104734 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.161498 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.121787 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | -0.064977 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.189877 Printed all double excitations greater than 0.062822 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= 0.257789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168176 4.576311 2 0.257789 7.014796 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.519779448821362 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0800 % Double Excitation Contribution : 9.9200 % ||T1||/||T2|| : 3.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.754258 | | 3 1 | 2 1 | 2 | | -0.546703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189821 Printed all double excitations greater than 0.062992 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0148 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7970 % Double Excitation Contribution : 9.2030 % ||T1||/||T2|| : 3.1410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.573492 | | 3 1 | 2 1 | 2 | | 0.726933 | | 3 1 | 4 1 | 4 | | 0.213917 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.066857 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.082845 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.062361 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.098004 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.074443 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.088981 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.093188 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.089139 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.104681 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.094611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.190575 Printed all double excitations greater than 0.060673 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.168176 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.168176 4.576311 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.609392110642813 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5763 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.0800 % Double Excitation Contribution : 9.9200 % ||T1||/||T2|| : 3.0134 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.754258 | | 3 1 | 2 1 | 2 | | -0.546703 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.095655 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105353 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.091989 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.116997 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098873 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.075552 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.076795 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.073253 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.077737 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.071782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9737 Printed all single excitations greater than 0.189821 Printed all double excitations greater than 0.062992 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 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= 0.320936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1460247442 3.9735354177 2 0.2482162954 6.7543089808 3 0.3209359858 8.7331124167 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.631543711419308 @@ 3 2 -7.529352160205181 @@ 3 3 -7.456632469774992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.0000 % / 1.6115 % ||T1||/||T2|| : 7.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.677301 | | 3 1 | 2 1 | 2 | | -0.636151 | | 3 1 | 3 1 | 3 | | 0.250309 | | 3 1 | 4 1 | 4 | | -0.219689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7188 % Double Excitation Contribution (+/-): 0.0000 % / 2.2812 % ||T1||/||T2|| : 6.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.708557 | | 3 1 | 2 1 | 2 | | 0.613488 | | 3 1 | 4 1 | 4 | | 0.249036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7886 % Double Excitation Contribution (+/-): 0.0000 % / 2.2114 % ||T1||/||T2|| : 6.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.313731 | | 3 1 | 3 1 | 3 | | 0.925211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029741 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= 0.320936 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146025 3.973535 2 0.248216 6.754309 3 0.320936 8.733112 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 -7.456632469774992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.0000 % / 1.6115 % ||T1||/||T2|| : 7.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.677301 | | 3 1 | 2 1 | 2 | | -0.636151 | | 3 1 | 3 1 | 3 | | 0.250309 | | 3 1 | 4 1 | 4 | | -0.219689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7188 % Double Excitation Contribution (+/-): 0.0000 % / 2.2812 % ||T1||/||T2|| : 6.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.708557 | | 3 1 | 2 1 | 2 | | 0.613488 | | 3 1 | 4 1 | 4 | | 0.249036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030207 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7886 % Double Excitation Contribution (+/-): 0.0000 % / 2.2114 % ||T1||/||T2|| : 6.6499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.313731 | | 3 1 | 3 1 | 3 | | 0.925211 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.030437 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.056022 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | -0.058234 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.048772 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.063041 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.054415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029741 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= 0.248216 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146025 3.973535 2 0.248216 6.754309 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.529352160205182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.0000 % / 1.6115 % ||T1||/||T2|| : 7.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.677301 | | 3 1 | 2 1 | 2 | | -0.636151 | | 3 1 | 3 1 | 3 | | 0.250309 | | 3 1 | 4 1 | 4 | | -0.219689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7543 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7188 % Double Excitation Contribution (+/-): 0.0000 % / 2.2812 % ||T1||/||T2|| : 6.5450 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.708557 | | 3 1 | 2 1 | 2 | | 0.613488 | | 3 1 | 4 1 | 4 | | 0.249036 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.044331 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.050983 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.043308 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.061410 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.049823 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.032626 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.038182 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040429 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.032588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.197706 Printed all double excitations greater than 0.030207 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.146025 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.146025 3.973535 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.631543711419308 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9735 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3885 % Double Excitation Contribution (+/-): 0.0000 % / 1.6115 % ||T1||/||T2|| : 7.8137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.677301 | | 3 1 | 2 1 | 2 | | -0.636151 | | 3 1 | 3 1 | 3 | | 0.250309 | | 3 1 | 4 1 | 4 | | -0.219689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035224 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.041370 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034330 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.047371 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039259 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.028204 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.033485 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027895 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.036839 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9936 Printed all single excitations greater than 0.198382 Printed all double excitations greater than 0.025389 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 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= 0.671795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3297386466 8.9726450009 2 0.5381581457 14.6440280673 3 0.6717950640 18.2804735971 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.447829809007154 @@ 4 2 -7.239410309925818 @@ 4 3 -7.105773391577589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9315 % Double Excitation Contribution : 10.0685 % ||T1||/||T2|| : 2.9886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.943849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.189664 Printed all double excitations greater than 0.063462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6405 % Double Excitation Contribution : 97.3595 % ||T1||/||T2|| : 0.1647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.070022 | | 4 1 | 2 1 | 2 | | -0.064287 | | 4 1 | 3 1 | 3 | | -0.131499 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7954 Printed all single excitations greater than 0.032499 Printed all double excitations greater than 0.197342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6236 % Double Excitation Contribution : 95.3764 % ||T1||/||T2|| : 0.2202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.117516 | | 4 1 | 3 1 | 3 | | 0.175958 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460778 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.250333 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.250341 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.429696 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.241312 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.241312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8268 Printed all single excitations greater than 0.043005 Printed all double excitations greater than 0.195322 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= 0.671795 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329739 8.972645 2 0.538158 14.644028 3 0.671795 18.280474 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.105773391577589 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9315 % Double Excitation Contribution : 10.0685 % ||T1||/||T2|| : 2.9886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.943849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.189664 Printed all double excitations greater than 0.063462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6405 % Double Excitation Contribution : 97.3595 % ||T1||/||T2|| : 0.1647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.070022 | | 4 1 | 2 1 | 2 | | -0.064287 | | 4 1 | 3 1 | 3 | | -0.131499 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7954 Printed all single excitations greater than 0.032499 Printed all double excitations greater than 0.197342 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2805 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6236 % Double Excitation Contribution : 95.3764 % ||T1||/||T2|| : 0.2202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.117516 | | 4 1 | 3 1 | 3 | | 0.175958 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.460778 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.250333 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.250341 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.429696 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.241312 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.241312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8268 Printed all single excitations greater than 0.043005 Printed all double excitations greater than 0.195322 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= 0.538158 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329739 8.972645 2 0.538158 14.644028 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.239410309925818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9315 % Double Excitation Contribution : 10.0685 % ||T1||/||T2|| : 2.9886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.943849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.189664 Printed all double excitations greater than 0.063462 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.6440 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6405 % Double Excitation Contribution : 97.3595 % ||T1||/||T2|| : 0.1647 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.070022 | | 4 1 | 2 1 | 2 | | -0.064287 | | 4 1 | 3 1 | 3 | | -0.131499 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.273105 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356185 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356185 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.415833 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.229276 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.229276 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.7954 Printed all single excitations greater than 0.032499 Printed all double excitations greater than 0.197342 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.329739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.329739 8.972645 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.447829809007155 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9315 % Double Excitation Contribution : 10.0685 % ||T1||/||T2|| : 2.9886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.943849 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.110712 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | 0.126307 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.108470 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.143477 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.119407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.189664 Printed all double excitations greater than 0.063462 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 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= 0.656006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3300634177 8.9814824735 2 0.5285453489 14.3824505624 3 0.6560056968 17.8508230598 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.447505037857587 @@ 4 2 -7.249023106647879 @@ 4 3 -7.121562758778653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6480 % Double Excitation Contribution (+/-): 0.0000 % / 2.3520 % ||T1||/||T2|| : 6.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3825 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 1 1 | 1 1 | (-) 1 | -0.273704 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8522 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 : 17.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5794 % Double Excitation Contribution (+/-): 0.0000 % / 99.4206 % ||T1||/||T2|| : 0.0763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.018263 | | 4 1 | 2 1 | 2 | | -0.061173 | | 4 1 | 3 1 | 3 | | -0.041381 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.502738 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.249110 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.364723 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.502738 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.249110 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.364723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.015224 Printed all double excitations greater than 0.199420 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= 0.656006 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330063 8.981482 2 0.528545 14.382451 3 0.656006 17.850823 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.121562758778653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6480 % Double Excitation Contribution (+/-): 0.0000 % / 2.3520 % ||T1||/||T2|| : 6.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3825 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 1 1 | 1 1 | (-) 1 | -0.273704 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8522 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 : 17.8508 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.5794 % Double Excitation Contribution (+/-): 0.0000 % / 99.4206 % ||T1||/||T2|| : 0.0763 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.018263 | | 4 1 | 2 1 | 2 | | -0.061173 | | 4 1 | 3 1 | 3 | | -0.041381 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.502738 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.249110 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.364723 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.502738 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.249110 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | -0.364723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9494 Printed all single excitations greater than 0.015224 Printed all double excitations greater than 0.199420 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= 0.528545 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330063 8.981482 2 0.528545 14.382451 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.249023106647879 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6480 % Double Excitation Contribution (+/-): 0.0000 % / 2.3520 % ||T1||/||T2|| : 6.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030673 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 14.3825 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 1 1 | 1 1 | (-) 1 | -0.273704 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.361485 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.361485 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.434686 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.243185 | | 3 2 1 1 | 4 2 1 1 | 4 2 | (-) 15 | -0.203462 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.243185 | | 3 2 1 1 | 2 4 1 1 | 2 4 | (-) 35 | -0.203462 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8522 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= 0.330063 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.330063 8.981482 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.447505037857587 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.9815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6480 % Double Excitation Contribution (+/-): 0.0000 % / 2.3520 % ||T1||/||T2|| : 6.4433 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983153 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.057093 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.065112 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.055228 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.074187 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.062327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9932 Printed all single excitations greater than 0.197634 Printed all double excitations greater than 0.030673 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.7387116069 Total MP2 energy: -7.7681784401 Total CC2 energy: -7.7682389936 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1337914 | 3.64065 | 29363.808 | 96.72 | | ^1A1 | 2 | 0.2391706 | 6.50816 | 52491.876 | 95.87 | | ^1A1 | 3 | 0.2565919 | 6.98222 | 56315.421 | 95.81 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1131372 | 3.07862 | 24830.756 | 99.54 | | ^3A1 | 2 | 0.2144489 | 5.83545 | 47066.095 | 99.25 | | ^3A1 | 3 | 0.2564354 | 6.97796 | 56281.075 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1772323 | 4.82274 | 38897.993 | 95.65 | | ^1B1 | 2 | 0.2642285 | 7.19002 | 57991.446 | 95.57 | | ^1B1 | 3 | 0.3446834 | 9.37931 | 75649.255 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1498685 | 4.07813 | 32892.328 | 99.51 | | ^3B1 | 2 | 0.2533530 | 6.89409 | 55604.554 | 98.92 | | ^3B1 | 3 | 0.3284135 | 8.93659 | 72078.440 | 99.21 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1772323 | 4.82274 | 38897.993 | 95.65 | | ^1B2 | 2 | 0.2642285 | 7.19002 | 57991.446 | 95.57 | | ^1B2 | 3 | 0.3446834 | 9.37931 | 75649.255 | 95.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1498685 | 4.07813 | 32892.328 | 99.51 | | ^3B2 | 2 | 0.2533530 | 6.89409 | 55604.554 | 98.92 | | ^3B2 | 3 | 0.3284135 | 8.93659 | 72078.440 | 99.21 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3387126 | 9.21684 | 74338.833 | 95.43 | | ^1A2 | 2 | 0.6973976 | 18.97715 | 153061.076 | 0.06 | | ^1A2 | 3 | 0.7660937 | 20.84647 | 168138.125 | 83.43 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3392162 | 9.23054 | 74449.351 | 99.20 | | ^3A2 | 2 | 0.6971898 | 18.97150 | 153015.476 | 0.00 | | ^3A2 | 3 | 0.7652827 | 20.82440 | 167960.131 | 98.89 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6344476374 2 ^1A1 -7.5290684060 3 ^1A1 -7.5116470524 1 ^3A1 -7.6551017457 2 ^3A1 -7.5537900827 3 ^3A1 -7.5118035449 1 ^1B1 -7.5910066952 2 ^1B1 -7.5040105196 3 ^1B1 -7.4235556212 1 ^3B1 -7.6183705165 2 ^3B1 -7.5148859999 3 ^3B1 -7.4398254539 1 ^1B2 -7.5910066952 2 ^1B2 -7.5040105196 3 ^1B2 -7.4235556212 1 ^3B2 -7.6183705165 2 ^3B2 -7.5148859999 3 ^3B2 -7.4398254539 1 ^1A2 -7.4295263466 2 ^1A2 -7.0708414119 3 ^1A2 -7.0021453192 1 ^3A2 -7.4290227901 2 ^3A2 -7.0710491778 3 ^3A2 -7.0029563196 Total SCF energy: -7.7387116069 Total RSTAR energy: -7.7682389936 Total CCSD energy: -7.7775684570 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1254655 | 3.41409 | 27536.487 | 91.17 | | ^1A1 | 2 | 0.2305965 | 6.27485 | 50610.092 | 90.68 | | ^1A1 | 3 | 0.2510893 | 6.83249 | 55107.729 | 91.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1116771 | 3.03889 | 24510.284 | 98.82 | | ^3A1 | 2 | 0.2104176 | 5.72575 | 46181.330 | 98.16 | | ^3A1 | 3 | 0.2503566 | 6.81255 | 54946.932 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 | | ^1B1 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 | | ^1B1 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1460247 | 3.97354 | 32048.726 | 98.39 | | ^3B1 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 | | ^3B1 | 3 | 0.3209360 | 8.73311 | 70437.306 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 | | ^1B2 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 | | ^1B2 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1460247 | 3.97354 | 32048.726 | 98.39 | | ^3B2 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 | | ^3B2 | 3 | 0.3209360 | 8.73311 | 70437.306 | 97.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3297386 | 8.97265 | 72369.267 | 89.93 | | ^1A2 | 2 | 0.5381581 | 14.64403 | 118112.060 | 2.64 | | ^1A2 | 3 | 0.6717951 | 18.28047 | 147441.973 | 4.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3300634 | 8.98148 | 72440.546 | 97.65 | | ^3A2 | 2 | 0.5285454 | 14.38245 | 116002.295 | 0.00 | | ^3A2 | 3 | 0.6560057 | 17.85082 | 143976.607 | 0.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6521029885 2 ^1A1 -7.5469719082 3 ^1A1 -7.5264791644 1 ^3A1 -7.6658913866 2 ^3A1 -7.5671508333 3 ^3A1 -7.5272118116 1 ^1B1 -7.6093921121 2 ^1B1 -7.5197794501 3 ^1B1 -7.4432480995 1 ^3B1 -7.6315437140 2 ^3B1 -7.5293521641 3 ^3B1 -7.4566324737 1 ^1B2 -7.6093921121 2 ^1B2 -7.5197794501 3 ^1B2 -7.4432480995 1 ^3B2 -7.6315437140 2 ^3B2 -7.5293521641 3 ^3B2 -7.4566324737 1 ^1A2 -7.4478298102 2 ^1A2 -7.2394103099 3 ^1A2 -7.1057733916 1 ^3A2 -7.4475050417 2 ^3A2 -7.2490231066 3 ^3A2 -7.1215627588 Total SCF energy: -7.7387116069 Total RSTAR energy: -7.7775684570 Total CC3 energy: -7.7775684556 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1254655 | 3.41409 | 27536.488 | 91.17 | | ^1A1 | 2 | 0.2305966 | 6.27485 | 50610.092 | 90.68 | | ^1A1 | 3 | 0.2510893 | 6.83249 | 55107.730 | 91.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1116771 | 3.03889 | 24510.283 | 98.82 | | ^3A1 | 2 | 0.2104176 | 5.72575 | 46181.330 | 98.16 | | ^3A1 | 3 | 0.2503566 | 6.81255 | 54946.933 | 97.65 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 | | ^1B1 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 | | ^1B1 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1460247 | 3.97354 | 32048.727 | 98.39 | | ^3B1 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 | | ^3B1 | 3 | 0.3209360 | 8.73311 | 70437.307 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1681763 | 4.57631 | 36910.441 | 90.08 | | ^1B2 | 2 | 0.2577890 | 7.01480 | 56578.147 | 90.80 | | ^1B2 | 3 | 0.3343204 | 9.09732 | 73374.837 | 90.13 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1460247 | 3.97354 | 32048.727 | 98.39 | | ^3B2 | 2 | 0.2482163 | 6.75431 | 54477.179 | 97.72 | | ^3B2 | 3 | 0.3209360 | 8.73311 | 70437.307 | 97.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3297386 | 8.97265 | 72369.267 | 89.93 | | ^1A2 | 2 | 0.5381581 | 14.64403 | 118112.060 | 2.64 | | ^1A2 | 3 | 0.6717951 | 18.28047 | 147441.973 | 4.62 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3300634 | 8.98148 | 72440.546 | 97.65 | | ^3A2 | 2 | 0.5285453 | 14.38245 | 116002.295 | 0.00 | | ^3A2 | 3 | 0.6560057 | 17.85082 | 143976.607 | 0.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.6521029840 2 ^1A1 -7.5469719052 3 ^1A1 -7.5264791624 1 ^3A1 -7.6658913873 2 ^3A1 -7.5671508297 3 ^3A1 -7.5272118076 1 ^1B1 -7.6093921106 2 ^1B1 -7.5197794488 3 ^1B1 -7.4432480983 1 ^3B1 -7.6315437114 2 ^3B1 -7.5293521602 3 ^3B1 -7.4566324698 1 ^1B2 -7.6093921106 2 ^1B2 -7.5197794488 3 ^1B2 -7.4432480983 1 ^3B2 -7.6315437114 2 ^3B2 -7.5293521602 3 ^3B2 -7.4566324698 1 ^1A2 -7.4478298090 2 ^1A2 -7.2394103099 3 ^1A2 -7.1057733916 1 ^3A2 -7.4475050379 2 ^3A2 -7.2490231066 3 ^3A2 -7.1215627588 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 279.793 45.631 Date and time (Linux) : Wed Oct 9 17:26:07 2019 Host name : nazare077.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 41 seconds Total wall time used in DALTON: 45.75 seconds Date and time (Linux) : Wed Oct 9 17:26:07 2019 Host name : nazare077.cluster