************************************************************************ *************** 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 17:24:12 2019 Host name : nazare070.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 2.800 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: 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 -0.35169115 Isotope 1 1 : 0.00000000 0.00000000 2.44830885 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 -0.3516911500 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.4483088500 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 : 1.481696 0.000000 Max interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.4817 Angstrom ( 2.8000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.481696 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.934691 0.000000 1.000000 0.000000 IC 1.934691 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 261219.49 MHz ( 8.713344 cm-1) @ Nuclear repulsion energy : 1.071428571429 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 1.39323540 3.54125093 11.81234164 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 0.28 seconds Total CPU time used in HERMIT: 0.30 seconds Total wall time used in HERMIT: 0.07 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.486334 -0.581332 -0.168115 -0.068219 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 17:24:12 2019 Host name : nazare070.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.10 seconds WALL time used in FORMSUP is 0.01 seconds @ 1 -7.94187207380 6.99D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.960031 @ MULPOP Li 0.64; H -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.98149345668 1.49D-01 -3.96D-02 2 0 0 0 Virial theorem: -V/T = 1.988282 @ MULPOP Li 0.44; H -0.44; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98448652482 2.27D-02 -2.99D-03 2 0 0 0 Virial theorem: -V/T = 1.993100 @ MULPOP Li 0.35; H -0.35; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98459357346 2.96D-03 -1.07D-04 2 0 0 0 Virial theorem: -V/T = 1.993479 @ MULPOP Li 0.32; H -0.32; ----------------------------------------------------------------------------- @ 5 -7.98459645484 3.96D-04 -2.88D-06 2 0 0 0 Virial theorem: -V/T = 1.993441 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 6 -7.98459650449 4.33D-05 -4.96D-08 2 0 0 0 Virial theorem: -V/T = 1.993439 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 7 -7.98459650541 1.52D-05 -9.21D-10 2 0 0 0 Virial theorem: -V/T = 1.993440 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 8 -7.98459650556 2.45D-06 -1.51D-10 2 0 0 0 Virial theorem: -V/T = 1.993440 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 9 -7.98459650556 2.88D-07 -3.36D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.984596505563 2.88D-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 -2.43580912 -0.30739495 0.00102131 0.07159418 0.10454998 0.19505280 0.23039089 0.29034504 0.38818572 0.43139248 0.59144664 0.72520752 0.78061546 0.83729450 0.92829376 1.12614084 1.33927822 1.68267334 2.74444290 3.71004273 3.93879098 4.64377804 2 B1 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609 0.75311456 0.75743724 0.94898813 1.38328327 3.75378873 4.43126543 3 B2 0.03506837 0.12341647 0.23543926 0.37223221 0.72233609 0.75311456 0.75743724 0.94898813 1.38328327 3.75378873 4.43126543 4 A2 0.23039089 0.72520752 0.78061546 3.71004273 E(LUMO) : 0.00102131 au (symmetry 1) - E(HOMO) : -0.30739495 au (symmetry 1) ------------------------------------------ gap : 0.30841626 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.191 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.984596505563 @ Nuclear repulsion: 1.071428571429 @ Electronic energy: -9.056025076992 @ Final gradient norm: 0.000000287621 Date and time (Linux) : Wed Oct 9 17:24:12 2019 Host name : nazare070.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 0.9947 -0.0081 0.0258 -0.0066 -0.0625 0.0647 -0.0000 2 Li :s -0.0204 0.7156 -0.2012 0.0922 -0.9683 0.6705 -0.0000 3 Li :s -0.0076 -0.1129 0.3916 -0.4100 -1.1929 0.5616 0.0000 4 Li :s 0.0106 -0.2718 -1.0383 0.6135 2.9932 -0.9854 0.0000 5 Li :pz -0.1122 0.6965 0.3642 -0.1141 0.4607 -0.2577 0.0000 6 Li :pz 0.0550 -0.2804 -0.0902 -1.2094 0.4365 1.2146 0.0000 7 Li :pz 0.0437 -0.2537 0.3693 1.4564 -0.4612 -0.3918 -0.0000 8 Li :dxx 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 0.1205 9 Li :dyy 0.0032 -0.0134 -0.0228 -0.0062 0.0662 -0.0929 -0.1205 10 Li :dzz -0.0061 0.0124 -0.0189 0.0473 0.1060 0.0562 -0.0000 11 Li :dxx 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 -0.5813 12 Li :dyy 0.0013 -0.0142 0.0704 0.0241 -0.2649 0.3559 0.5813 13 Li :dzz 0.0012 -0.0064 0.0194 -0.1788 -0.3705 -0.4172 0.0000 14 Li :fxxz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 0.0235 15 Li :fyyz 0.0032 -0.0062 0.0027 0.0337 -0.0114 -0.0580 -0.0235 16 Li :fzzz 0.0001 -0.0005 0.0009 0.0307 -0.0029 -0.0475 0.0000 17 H :s -0.0026 0.7306 0.1154 -0.1629 -0.0455 -0.3029 -0.0000 18 H :s 0.0286 -0.0854 -0.0049 -0.0610 0.0002 0.1948 -0.0000 19 H :s 0.0072 0.0273 0.0540 0.3616 -0.1411 -0.2221 -0.0000 21 H :pz -0.0092 -0.0103 -0.0023 0.0256 0.0496 0.0588 0.0000 24 H :dzz -0.0004 0.0020 -0.0000 0.0017 -0.0027 -0.0161 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0066 0.1373 -0.0506 0.1150 0.0000 2 Li :s 0.1462 -0.3522 0.3546 0.1307 0.0000 3 Li :s 2.8500 1.7210 3.0631 1.4060 -0.0000 4 Li :s -0.1666 -1.7890 0.6870 -0.3014 -0.0000 5 Li :pz -1.2243 1.4955 3.3421 -0.0320 -0.0000 6 Li :pz 4.9464 -0.1489 -0.1003 1.5176 -0.0000 7 Li :pz -0.4769 -0.5322 -1.1665 -0.1763 0.0000 8 Li :dxx 0.0664 -0.1634 0.1227 -0.3823 -0.6135 9 Li :dyy 0.0664 -0.1634 0.1227 -0.3823 0.6135 10 Li :dzz -0.1400 -0.4469 0.0477 0.4253 0.0000 11 Li :dxx -0.3359 0.5194 -0.5562 0.2587 0.3955 12 Li :dyy -0.3359 0.5194 -0.5562 0.2587 -0.3955 13 Li :dzz 1.3438 1.3019 0.8259 0.1005 -0.0000 14 Li :fxxz -0.0672 0.1173 0.1861 -0.0362 0.2726 15 Li :fyyz -0.0672 0.1173 0.1861 -0.0362 -0.2726 16 Li :fzzz -0.0464 0.0751 0.1952 -0.0421 -0.0000 17 H :s -0.4919 -0.2984 -0.3180 0.0111 -0.0000 18 H :s 0.6849 0.4956 0.8192 1.1976 0.0000 19 H :s -4.8771 -2.2410 -5.8450 -2.9724 0.0000 20 H :pz 0.0021 0.0090 -0.0321 -0.0250 0.0000 21 H :pz -0.0022 -0.1248 0.0621 0.2452 -0.0000 22 H :dxx -0.0219 -0.0139 -0.0394 -0.0517 -0.0032 23 H :dyy -0.0219 -0.0139 -0.0394 -0.0517 0.0032 24 H :dzz -0.0231 -0.0083 -0.0265 -0.0603 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000 2 Li :px -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000 3 Li :px 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000 4 Li :dxz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000 5 Li :dxz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000 6 Li :fxxx 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041 7 Li :fxyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124 8 Li :fxzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000 9 H :px 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000 10 H :px 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000 11 H :dxz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000 Orbital 8 9 10 1 Li :px -5.8490 -1.3305 0.9105 2 Li :px 1.5820 0.8113 -0.5211 3 Li :px 2.6662 0.4856 -0.3349 4 Li :dxz 0.0444 -0.9795 0.3383 5 Li :dxz 0.0075 0.0197 -0.1894 6 Li :fxxx 0.4296 0.0716 -0.0322 7 Li :fxyy 0.4296 0.0716 -0.0322 8 Li :fxzz 0.4554 -0.6143 0.0654 9 H :px 0.0065 -0.1357 -0.3867 10 H :px -0.0761 1.8314 0.0010 11 H :dxz 0.0066 -0.0064 0.9783 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3509 0.3202 0.3391 -3.6320 -0.1942 0.2053 -0.0000 2 Li :py -0.4512 1.5922 0.0029 4.0786 0.2121 -0.1845 -0.0000 3 Li :py 0.9897 -1.2719 -0.1994 0.6276 0.0422 -0.0586 0.0000 4 Li :dyz 0.0190 0.0076 -0.2344 0.1063 -1.0439 0.9545 -0.0000 5 Li :dyz -0.0958 -0.1821 1.1343 -0.0130 0.7449 -0.5531 0.0000 6 Li :fxxy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 0.6124 7 Li :fyyy 0.0156 -0.0557 0.0055 -0.1953 -0.1174 -0.1176 -0.2041 8 Li :fyzz 0.0172 -0.0532 -0.0342 -0.2101 0.4478 0.5162 0.0000 9 H :py 0.0005 0.0016 0.0091 -0.0029 0.0139 0.0154 -0.0000 10 H :py 0.0052 0.0146 0.0123 0.0015 -0.1661 -0.0613 0.0000 11 H :dyz 0.0006 0.0002 -0.0093 0.0028 0.0065 0.0362 0.0000 Orbital 8 9 10 1 Li :py -5.8490 -1.3305 0.9105 2 Li :py 1.5820 0.8113 -0.5211 3 Li :py 2.6662 0.4856 -0.3349 4 Li :dyz 0.0444 -0.9795 0.3383 5 Li :dyz 0.0075 0.0197 -0.1894 6 Li :fxxy 0.4296 0.0716 -0.0322 7 Li :fyyy 0.4296 0.0716 -0.0322 8 Li :fyzz 0.4554 -0.6143 0.0654 9 H :py 0.0065 -0.1357 -0.3867 10 H :py -0.0761 1.8314 0.0010 11 H :dyz 0.0066 -0.0064 0.9783 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2409 -1.2269 -0.7851 -0.1095 2 Li :dxy 1.1626 0.7911 0.4495 0.0247 3 Li :fxyz -0.0469 0.5452 -0.8395 -0.1725 4 H :dxy 0.0019 -0.0064 0.0103 1.0210 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 17:24:12 2019 Host name : nazare070.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -8.0275696130198266 Iter. 1: Coupled cluster CC2 energy : -8.0275664025110718 Iter. 2: Coupled cluster CC2 energy : -8.0276975156608597 Iter. 3: Coupled cluster CC2 energy : -8.0277014819563597 Iter. 4: Coupled cluster CC2 energy : -8.0276983412982599 Iter. 5: Coupled cluster CC2 energy : -8.0276992745016376 Iter. 6: Coupled cluster CC2 energy : -8.0276993275217929 Iter. 7: Coupled cluster CC2 energy : -8.0276992971331413 Iter. 8: Coupled cluster CC2 energy : -8.0276992994335821 CC2 energy converged to within 0.10D-07 is -8.027699299434 Final 2-norm of the CC vector function: 3.54181338D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9845965056 Total MP2 energy: -8.0275696130 Total CC2 energy: -8.0276992994 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1462861558 3.9806487899 2 0.2432498810 6.6191659699 3 0.2623516166 7.1389506376 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.881413143640660 @@ 1 2 -7.784449418471143 @@ 1 3 -7.765347682827874 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9946 % Double Excitation Contribution : 4.0054 % ||T1||/||T2|| : 4.8955 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.905947 | | 1 1 | 2 2 | 24 | | -0.204572 | | 1 1 | 3 2 | 25 | | 0.287442 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.086070 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.106154 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.076630 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.052758 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.068454 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9885 Printed all single excitations greater than 0.195954 Printed all double excitations greater than 0.040027 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4503 % Double Excitation Contribution : 3.5497 % ||T1||/||T2|| : 5.2126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.877166 | | 1 1 | 3 2 | 25 | | 0.424499 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.055464 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.092012 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.066423 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.054132 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.061340 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.196418 Printed all double excitations greater than 0.037682 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8342 % Double Excitation Contribution : 4.1658 % ||T1||/||T2|| : 4.7964 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.359712 | | 1 1 | 2 2 | 24 | | -0.364417 | | 1 1 | 3 2 | 25 | | 0.816900 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042356 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.092539 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.082118 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.069318 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.055280 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.066574 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.195790 Printed all double excitations greater than 0.040820 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 23 Start vector guessed from diagonal ... selected element no. 24 Start vector guessed from diagonal ... selected element no. 25 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1278810688 3.4798208963 2 0.2185302922 5.9465117437 3 0.2603615110 7.0847971087 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.899818230632492 @@ 1 2 -7.809169007192611 @@ 1 3 -7.767337788457646 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4780 % Double Excitation Contribution (+/-): 0.0054 % / 0.5165 % ||T1||/||T2|| : 13.8050 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.861164 | | 1 1 | 2 2 | 24 | | -0.357887 | | 1 1 | 3 2 | 25 | | 0.217072 | | 1 1 | 4 2 | 26 | | -0.227470 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.028614 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.030670 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.022696 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014450 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3240 % Double Excitation Contribution (+/-): 0.0022 % / 0.6738 % ||T1||/||T2|| : 12.1211 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.277597 | | 1 1 | 2 2 | 24 | | 0.784945 | | 1 1 | 3 2 | 25 | | 0.453134 | | 1 1 | 6 2 | 28 | | 0.207643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.046397 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.017959 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.018649 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.019837 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.021828 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.028258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9736 % Double Excitation Contribution (+/-): 0.0038 % / 1.0226 % ||T1||/||T2|| : 9.8198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.400445 | | 1 1 | 2 2 | 24 | | -0.287571 | | 1 1 | 3 2 | 25 | | 0.808721 | | 1 1 | 4 2 | 26 | | -0.256668 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.044436 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.029671 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026886 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.042659 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.033315 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.024206 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020262 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1825009232 4.9661027388 2 0.2677009463 7.2845133036 3 0.3464324436 9.4269063259 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.845198376273515 @@ 2 2 -7.759998353115968 @@ 2 3 -7.681266855822732 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3885 % Double Excitation Contribution : 4.6115 % ||T1||/||T2|| : 4.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.831650 | | 2 1 | 2 2 | 13 | | 0.485832 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.084208 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.091428 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.076576 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.054186 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067242 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051015 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044904 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.053159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6138 % Double Excitation Contribution : 4.3862 % ||T1||/||T2|| : 4.6689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.505703 | | 2 1 | 2 2 | 13 | | 0.811611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050618 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068707 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074431 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.080405 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074735 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.049393 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1712 % Double Excitation Contribution : 3.8288 % ||T1||/||T2|| : 5.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.966940 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.064268 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084781 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.068852 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.073377 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.041675 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.071996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039135 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1650746628 4.4919100716 2 0.2601537326 7.0791431713 3 0.3234875765 8.8025447308 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.862624636678281 @@ 2 2 -7.767545566837555 @@ 2 3 -7.704211722950952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4154 % Double Excitation Contribution (+/-): 0.0041 % / 0.5805 % ||T1||/||T2|| : 13.0411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.758930 | | 2 1 | 2 2 | 13 | | 0.560850 | | 2 1 | 3 2 | 14 | | 0.278457 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.026428 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032957 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.025170 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.022165 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027639 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016181 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0066 % Double Excitation Contribution (+/-): 0.0033 % / 0.9901 % ||T1||/||T2|| : 9.9831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.633473 | | 2 1 | 2 2 | 13 | | 0.704106 | | 2 1 | 3 2 | 14 | | 0.221611 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032755 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040405 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028918 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.025985 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027635 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028327 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033495 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.023640 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020206 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.024425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2557 % Double Excitation Contribution (+/-): 0.0035 % / 0.7408 % ||T1||/||T2|| : 11.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.348422 | | 2 1 | 3 2 | 14 | | 0.918115 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021625 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.019445 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.034428 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036439 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.029040 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.019685 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017254 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1825009232 4.9661027388 2 0.2677009463 7.2845133036 3 0.3464324436 9.4269063259 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.845198376273515 @@ 3 2 -7.759998353115969 @@ 3 3 -7.681266855822733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3885 % Double Excitation Contribution : 4.6115 % ||T1||/||T2|| : 4.5480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.831650 | | 3 1 | 2 2 | 13 | | 0.485832 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.084208 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.091428 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.076576 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.054186 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.067242 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.051015 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044904 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.053159 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.195334 Printed all double excitations greater than 0.042949 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6138 % Double Excitation Contribution : 4.3862 % ||T1||/||T2|| : 4.6689 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.505703 | | 3 1 | 2 2 | 13 | | 0.811611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050618 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.068707 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.074431 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.080405 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074735 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.049393 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.070086 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.195565 Printed all double excitations greater than 0.041886 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4269 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1712 % Double Excitation Contribution : 3.8288 % ||T1||/||T2|| : 5.0118 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.966940 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.064268 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084781 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.068852 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.073377 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.041675 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.071996 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.196134 Printed all double excitations greater than 0.039135 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 12 Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1650746628 4.4919100716 2 0.2601537326 7.0791431713 3 0.3234875765 8.8025447308 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.862624636678282 @@ 3 2 -7.767545566837555 @@ 3 3 -7.704211722950952 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4154 % Double Excitation Contribution (+/-): 0.0041 % / 0.5805 % ||T1||/||T2|| : 13.0411 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.758930 | | 3 1 | 2 2 | 13 | | 0.560850 | | 3 1 | 3 2 | 14 | | 0.278457 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.026428 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032957 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.025170 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.022165 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.027639 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016181 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.199415 Printed all double excitations greater than 0.015291 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0066 % Double Excitation Contribution (+/-): 0.0033 % / 0.9901 % ||T1||/||T2|| : 9.9831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.633473 | | 3 1 | 2 2 | 13 | | 0.704106 | | 3 1 | 3 2 | 14 | | 0.221611 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032755 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040405 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.028918 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.025985 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027635 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.028327 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.033495 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.023640 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020206 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.024425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9771 Printed all single excitations greater than 0.199004 Printed all double excitations greater than 0.019934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2557 % Double Excitation Contribution (+/-): 0.0035 % / 0.7408 % ||T1||/||T2|| : 11.5481 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.348422 | | 3 1 | 3 2 | 14 | | 0.918115 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021625 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.019445 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.034428 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036439 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.029040 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.019685 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.030314 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.199254 Printed all double excitations greater than 0.017254 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.262 Start vector guessed from diagonal ... selected element no.263 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3414037994 9.2900699553 2 0.6851720449 18.6444797629 3 0.7708876171 20.9769191303 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.686295500068780 @@ 4 2 -7.342527254564328 @@ 4 3 -7.256811682382023 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2901 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4769 % Double Excitation Contribution : 4.5231 % ||T1||/||T2|| : 4.5944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.974019 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.088117 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.096312 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.089534 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.059320 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.075158 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.195425 Printed all double excitations greater than 0.042535 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0686 % Double Excitation Contribution : 99.9314 % ||T1||/||T2|| : 0.0262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.025820 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999567 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005239 Printed all double excitations greater than 0.199931 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 20.9769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 16.2369 % Double Excitation Contribution : 83.7631 % ||T1||/||T2|| : 0.4403 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.293239 | | 4 1 | 3 2 | 7 | | 0.269226 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.641423 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.641413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9906 Printed all single excitations greater than 0.080590 Printed all double excitations greater than 0.183044 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3420539225 9.3077607047 2 0.6849266528 18.6378023044 3 0.7727352178 21.0271949045 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.685645376971126 @@ 4 2 -7.342772646655902 @@ 4 3 -7.254964081621563 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2019 % Double Excitation Contribution (+/-): 0.0031 % / 0.7950 % ||T1||/||T2|| : 11.1487 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.992016 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.037344 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.043664 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.036267 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.029323 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.037752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9955 Printed all single excitations greater than 0.199200 Printed all double excitations greater than 0.017868 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.6378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.0272 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 12.2677 % Double Excitation Contribution (+/-): 0.0004 % / 87.7319 % ||T1||/||T2|| : 0.3739 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | 0.258279 | | 4 1 | 3 2 | 7 | | 0.235899 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.661963 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.661960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9994 Printed all single excitations greater than 0.070050 Printed all double excitations greater than 0.187331 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0276992994335821 Iter. 1: Coupled cluster CCSD energy : -8.0351097071222348 Iter. 2: Coupled cluster CCSD energy : -8.0381358540236398 Iter. 3: Coupled cluster CCSD energy : -8.0381717685687128 Iter. 4: Coupled cluster CCSD energy : -8.0381765018809030 Iter. 5: Coupled cluster CCSD energy : -8.0381895347799013 Iter. 6: Coupled cluster CCSD energy : -8.0381943482496307 Iter. 7: Coupled cluster CCSD energy : -8.0381950255265711 Iter. 8: Coupled cluster CCSD energy : -8.0381950962693871 Iter. 9: Coupled cluster CCSD energy : -8.0381950003251958 Iter. 10: Coupled cluster CCSD energy : -8.0381949544219271 Iter. 11: Coupled cluster CCSD energy : -8.0381949443515275 Iter. 12: Coupled cluster CCSD energy : -8.0381949562913597 Iter. 13: Coupled cluster CCSD energy : -8.0381949599735361 CCSD energy converged to within 0.10D-07 is -8.038194959974 Final 2-norm of the CC vector function: 8.84228306D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9845965056 Total RSTAR energy: -8.0276992994 Total CCSD energy: -8.0381949600 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1378645530 3.7514853212 2 0.2356487366 6.4123283097 3 0.2567391654 6.9862280714 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.900330406951730 @@ 1 2 -7.802546223392847 @@ 1 3 -7.781455794574876 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1151 % Double Excitation Contribution : 8.8849 % ||T1||/||T2|| : 3.2024 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.877394 | | 1 1 | 2 2 | 24 | | -0.211081 | | 1 1 | 3 2 | 25 | | 0.284090 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.100772 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.143012 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.122374 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.091802 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.123498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9820 Printed all single excitations greater than 0.190908 Printed all double excitations greater than 0.059615 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0265 % Double Excitation Contribution : 7.9735 % ||T1||/||T2|| : 3.3973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.846618 | | 1 1 | 3 2 | 25 | | 0.431316 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080206 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117693 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074806 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.090599 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104349 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108639 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9813 Printed all single excitations greater than 0.191861 Printed all double excitations greater than 0.056475 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0198 % Double Excitation Contribution : 7.9802 % ||T1||/||T2|| : 3.3957 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.368484 | | 1 1 | 2 2 | 24 | | -0.367368 | | 1 1 | 3 2 | 25 | | 0.787246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.098194 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.104450 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.059916 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.098340 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.083162 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.112624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.191854 Printed all double excitations greater than 0.056499 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1247449070 3.3944815933 2 0.2154355655 5.8622999446 3 0.2548852760 6.9357811758 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.913450052947000 @@ 1 2 -7.822759394500940 @@ 1 3 -7.783309683933854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3945 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7250 % Double Excitation Contribution (+/-): 0.0077 % / 1.2673 % ||T1||/||T2|| : 8.7996 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.867113 | | 1 1 | 2 2 | 24 | | -0.336505 | | 1 1 | 3 2 | 25 | | 0.234822 | | 1 1 | 4 2 | 26 | | -0.212073 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039464 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043525 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038011 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198721 Printed all double excitations greater than 0.022583 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4712 % Double Excitation Contribution (+/-): 0.0025 % / 1.5264 % ||T1||/||T2|| : 8.0256 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.224107 | | 1 1 | 2 2 | 24 | | 0.797390 | | 1 1 | 3 2 | 25 | | 0.456927 | | 1 1 | 6 2 | 28 | | 0.203421 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059197 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026310 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034050 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031568 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047205 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025063 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029716 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.198465 Printed all double excitations greater than 0.024729 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9358 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8885 % Double Excitation Contribution (+/-): 0.0047 % / 2.1067 % ||T1||/||T2|| : 6.8089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.404543 | | 1 1 | 2 2 | 24 | | -0.309796 | | 1 1 | 3 2 | 25 | | 0.798689 | | 1 1 | 4 2 | 26 | | -0.237077 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.048422 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041020 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036009 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031989 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.055290 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049522 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.040922 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.055335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197877 Printed all double excitations greater than 0.029062 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1743155620 4.7433677303 2 0.2613448356 7.1115547334 3 0.3376251768 9.1872484046 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.863879398011481 @@ 2 2 -7.776850124353054 @@ 2 3 -7.700569783183800 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7067 % Double Excitation Contribution : 9.2933 % ||T1||/||T2|| : 3.1242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.799742 | | 2 1 | 2 2 | 13 | | 0.488117 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.097289 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114206 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104036 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.086953 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.114667 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065874 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070169 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074482 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.190480 Printed all double excitations greater than 0.060970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4574 % Double Excitation Contribution : 8.5426 % ||T1||/||T2|| : 3.2720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.516761 | | 2 1 | 2 2 | 13 | | 0.778188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076099 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061629 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069389 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.092628 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104291 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.104650 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079379 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.191267 Printed all double excitations greater than 0.058456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2884 % Double Excitation Contribution : 8.7116 % ||T1||/||T2|| : 3.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.938503 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.097393 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130908 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.111501 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.116757 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059031 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1596495683 4.3442857420 2 0.2550328905 6.9397979702 3 0.3174781486 8.6390198792 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.878545391673262 @@ 2 2 -7.783162069448904 @@ 2 3 -7.720716811396118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3163 % Double Excitation Contribution (+/-): 0.0059 % / 1.6777 % ||T1||/||T2|| : 7.6416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.757755 | | 2 1 | 2 2 | 13 | | 0.559758 | | 2 1 | 3 2 | 14 | | 0.265957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039500 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048407 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042149 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037585 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049935 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026480 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031375 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029595 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9456 % Double Excitation Contribution (+/-): 0.0044 % / 2.0500 % ||T1||/||T2|| : 6.9048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.625260 | | 2 1 | 2 2 | 13 | | 0.708060 | | 2 1 | 3 2 | 14 | | 0.205245 | | 2 1 | 4 2 | 15 | | -0.198157 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036589 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046038 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038564 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.037897 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046294 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038392 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046443 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039243 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034225 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.028666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1171 % Double Excitation Contribution (+/-): 0.0042 % / 1.8786 % ||T1||/||T2|| : 7.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.318076 | | 2 1 | 3 2 | 14 | | 0.923190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028883 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052139 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056931 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048171 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038321 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027444 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1743155620 4.7433677303 2 0.2613448356 7.1115547334 3 0.3376251768 9.1872484046 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.863879398011481 @@ 3 2 -7.776850124353055 @@ 3 3 -7.700569783183799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7434 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7067 % Double Excitation Contribution : 9.2933 % ||T1||/||T2|| : 3.1242 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.799742 | | 3 1 | 2 2 | 13 | | 0.488117 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.097289 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114206 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104036 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.086953 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.114667 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065874 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070169 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.074482 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073399 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9757 Printed all single excitations greater than 0.190480 Printed all double excitations greater than 0.060970 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4574 % Double Excitation Contribution : 8.5426 % ||T1||/||T2|| : 3.2720 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.516761 | | 3 1 | 2 2 | 13 | | 0.778188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076099 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061629 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069389 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.092628 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104291 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.104650 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079379 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113138 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.191267 Printed all double excitations greater than 0.058456 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1872 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2884 % Double Excitation Contribution : 8.7116 % ||T1||/||T2|| : 3.2371 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.938503 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.097393 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130908 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.111501 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.116757 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059031 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1596495683 4.3442857420 2 0.2550328905 6.9397979702 3 0.3174781486 8.6390198792 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.878545391673261 @@ 3 2 -7.783162069448906 @@ 3 3 -7.720716811396118 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3163 % Double Excitation Contribution (+/-): 0.0059 % / 1.6777 % ||T1||/||T2|| : 7.6416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.757755 | | 3 1 | 2 2 | 13 | | 0.559758 | | 3 1 | 3 2 | 14 | | 0.265957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039500 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048407 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042149 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037585 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.049935 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026480 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031375 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029595 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034315 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.198309 Printed all double excitations greater than 0.025951 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9398 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9456 % Double Excitation Contribution (+/-): 0.0044 % / 2.0500 % ||T1||/||T2|| : 6.9048 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.625260 | | 3 1 | 2 2 | 13 | | 0.708060 | | 3 1 | 3 2 | 14 | | 0.205245 | | 3 1 | 4 2 | 15 | | -0.198157 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036589 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046038 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038564 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.037897 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046294 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038392 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046443 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039243 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034225 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045105 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197935 Printed all double excitations greater than 0.028666 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6390 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1171 % Double Excitation Contribution (+/-): 0.0042 % / 1.8786 % ||T1||/||T2|| : 7.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.318076 | | 3 1 | 3 2 | 14 | | 0.923190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028883 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052139 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056931 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048171 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038321 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198108 Printed all double excitations greater than 0.027444 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3338454467 9.0843967169 2 0.5794794433 15.7684377736 3 0.6999098185 19.0455149824 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.704349513272393 @@ 4 2 -7.458715516665234 @@ 4 3 -7.338285141516193 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0234 % Double Excitation Contribution : 8.9766 % ||T1||/||T2|| : 3.1844 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950680 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.109252 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.130165 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.118785 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100133 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.132624 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.190812 Printed all double excitations greater than 0.059922 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7684 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5619 % Double Excitation Contribution : 98.4381 % ||T1||/||T2|| : 0.1260 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.035550 | | 4 1 | 3 2 | 7 | | -0.118484 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.377944 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.372859 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.280085 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.372858 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.312290 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.247865 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.280085 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.247865 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9019 Printed all single excitations greater than 0.024995 Printed all double excitations greater than 0.198432 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0455 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5370 % Double Excitation Contribution : 95.4630 % ||T1||/||T2|| : 0.2180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.069661 | | 4 1 | 3 2 | 7 | | -0.198981 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.513766 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.493216 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.288972 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.288975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8477 Printed all single excitations greater than 0.042600 Printed all double excitations greater than 0.195410 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3336764382 9.0797977625 2 0.5718431330 15.5606432008 3 0.6825988911 18.5744606873 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.704518521743029 @@ 4 2 -7.466351826939915 @@ 4 3 -7.355596068863761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8655 % Double Excitation Contribution (+/-): 0.0038 % / 2.1307 % ||T1||/||T2|| : 6.7712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985345 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.055532 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066468 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.059729 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051331 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029220 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0084 % / 99.9916 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.380228 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377541 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.291953 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377541 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.326061 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.264914 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.291953 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.264914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9202 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 : 18.5745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6419 % Double Excitation Contribution (+/-): 0.0050 % / 99.3531 % ||T1||/||T2|| : 0.0804 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.018210 | | 4 1 | 2 2 | 6 | | 0.055838 | | 4 1 | 3 2 | 7 | | 0.054478 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.516642 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.354151 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.244537 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.516642 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.354151 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.244537 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.016024 Printed all double excitations greater than 0.199357 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -8.0381949599735361 Iter. 1: Coupled cluster CC3 energy : -8.0382662638044486 Iter. 2: Coupled cluster CC3 energy : -8.0382795378890783 Iter. 3: Coupled cluster CC3 energy : -8.0382847558618913 Iter. 4: Coupled cluster CC3 energy : -8.0382860282978843 Iter. 5: Coupled cluster CC3 energy : -8.0382859531552810 Iter. 6: Coupled cluster CC3 energy : -8.0382858414524190 Iter. 7: Coupled cluster CC3 energy : -8.0382858576864535 Iter. 8: Coupled cluster CC3 energy : -8.0382858729456395 Iter. 9: Coupled cluster CC3 energy : -8.0382858745425096 CC3 energy converged to within 0.10D-07 is -8.038285874543 Final 2-norm of the CC vector function: 1.24762990D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9845965056 Total RSTAR energy: -8.0381949600 Total CC3 energy: -8.0382858745 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1576 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.256739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1376131247 3.7446436098 2 0.2356335106 6.4119139900 3 0.2566441825 6.9836434550 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.900672749795100 @@ 1 2 -7.802652363931068 @@ 1 3 -7.781641692053278 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9642 % Double Excitation Contribution : 9.0358 % ||T1||/||T2|| : 3.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876271 | | 1 1 | 2 2 | 24 | | -0.211501 | | 1 1 | 3 2 | 25 | | 0.284426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190750 Printed all double excitations greater than 0.060119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9617 % Double Excitation Contribution : 8.0383 % ||T1||/||T2|| : 3.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.846201 | | 1 1 | 3 2 | 25 | | 0.431334 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080865 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118340 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074887 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.091094 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104749 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108927 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191793 Printed all double excitations greater than 0.056704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9169 % Double Excitation Contribution : 8.0831 % ||T1||/||T2|| : 3.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.369597 | | 1 1 | 2 2 | 24 | | -0.366091 | | 1 1 | 3 2 | 25 | | 0.786646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.099082 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105465 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.060388 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.099193 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.083628 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.113175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.191747 Printed all double excitations greater than 0.056862 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= 0.256644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137613 3.744644 2 0.235634 6.411914 3 0.256644 6.983644 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 -7.781641689517425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9642 % Double Excitation Contribution : 9.0358 % ||T1||/||T2|| : 3.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876271 | | 1 1 | 2 2 | 24 | | -0.211501 | | 1 1 | 3 2 | 25 | | 0.284426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190750 Printed all double excitations greater than 0.060119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9617 % Double Excitation Contribution : 8.0383 % ||T1||/||T2|| : 3.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.846201 | | 1 1 | 3 2 | 25 | | 0.431334 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080865 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118340 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074887 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.091094 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104749 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108927 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191793 Printed all double excitations greater than 0.056704 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9836 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9169 % Double Excitation Contribution : 8.0831 % ||T1||/||T2|| : 3.3722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.369597 | | 1 1 | 2 2 | 24 | | -0.366091 | | 1 1 | 3 2 | 25 | | 0.786646 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.099082 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105465 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.060388 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | -0.099193 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.083628 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.113175 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.191747 Printed all double excitations greater than 0.056862 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= 0.235634 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137614 3.744672 2 0.235634 6.411917 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 -7.802652251335289 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9642 % Double Excitation Contribution : 9.0358 % ||T1||/||T2|| : 3.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876271 | | 1 1 | 2 2 | 24 | | -0.211500 | | 1 1 | 3 2 | 25 | | 0.284426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190750 Printed all double excitations greater than 0.060119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4119 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9617 % Double Excitation Contribution : 8.0383 % ||T1||/||T2|| : 3.3824 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 24 | | 0.846201 | | 1 1 | 3 2 | 25 | | 0.431334 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.080866 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.118340 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.074887 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.091094 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.104749 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.108927 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.058754 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.191793 Printed all double excitations greater than 0.056704 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137614 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137619 3.744803 Converged root to diff. -0.000005 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.900666896261881 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9642 % Double Excitation Contribution : 9.0358 % ||T1||/||T2|| : 3.1729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.876271 | | 1 1 | 2 2 | 24 | | -0.211500 | | 1 1 | 3 2 | 25 | | 0.284426 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.101880 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.144375 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | -0.123445 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.092477 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.124072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9818 Printed all single excitations greater than 0.190750 Printed all double excitations greater than 0.060119 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 3108 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.254885 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1247200601 3.3938054734 2 0.2154586784 5.8629288789 3 0.2548333161 6.9343672742 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.913565814466010 @@ 1 2 -7.822827196157290 @@ 1 3 -7.783452558430650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7066 % Double Excitation Contribution (+/-): 0.0081 % / 1.2853 % ||T1||/||T2|| : 8.7360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.867031 | | 1 1 | 2 2 | 24 | | -0.336200 | | 1 1 | 3 2 | 25 | | 0.235457 | | 1 1 | 4 2 | 26 | | -0.211733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4538 % Double Excitation Contribution (+/-): 0.0026 % / 1.5436 % ||T1||/||T2|| : 7.9797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.222978 | | 1 1 | 2 2 | 24 | | 0.797423 | | 1 1 | 3 2 | 25 | | 0.457126 | | 1 1 | 6 2 | 28 | | 0.203408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059680 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026568 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034225 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031701 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047334 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025279 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8605 % Double Excitation Contribution (+/-): 0.0050 % / 2.1345 % ||T1||/||T2|| : 6.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.405018 | | 1 1 | 2 2 | 24 | | -0.310395 | | 1 1 | 3 2 | 25 | | 0.798367 | | 1 1 | 4 2 | 26 | | -0.235960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.048802 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041616 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036192 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032084 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.055706 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049893 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.041170 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.055596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029254 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= 0.254833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124720 3.393805 2 0.215459 5.862929 3 0.254833 6.934367 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 -7.783452559562648 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7066 % Double Excitation Contribution (+/-): 0.0081 % / 1.2853 % ||T1||/||T2|| : 8.7360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.867031 | | 1 1 | 2 2 | 24 | | -0.336200 | | 1 1 | 3 2 | 25 | | 0.235457 | | 1 1 | 4 2 | 26 | | -0.211733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4538 % Double Excitation Contribution (+/-): 0.0026 % / 1.5436 % ||T1||/||T2|| : 7.9797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.222978 | | 1 1 | 2 2 | 24 | | 0.797423 | | 1 1 | 3 2 | 25 | | 0.457126 | | 1 1 | 6 2 | 28 | | 0.203408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059680 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026568 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034225 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031701 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047334 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025279 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024869 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9344 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8605 % Double Excitation Contribution (+/-): 0.0050 % / 2.1345 % ||T1||/||T2|| : 6.7632 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | -0.405018 | | 1 1 | 2 2 | 24 | | -0.310395 | | 1 1 | 3 2 | 25 | | 0.798367 | | 1 1 | 4 2 | 26 | | -0.235960 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.048802 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041616 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036192 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.032084 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.055706 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.049893 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.041170 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.055596 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.197849 Printed all double excitations greater than 0.029254 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= 0.215459 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124719 3.393784 2 0.215458 5.862909 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.822827921776791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3938 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7066 % Double Excitation Contribution (+/-): 0.0081 % / 1.2853 % ||T1||/||T2|| : 8.7360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.867031 | | 1 1 | 2 2 | 24 | | -0.336199 | | 1 1 | 3 2 | 25 | | 0.235458 | | 1 1 | 4 2 | 26 | | -0.211733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022745 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.8629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4538 % Double Excitation Contribution (+/-): 0.0026 % / 1.5436 % ||T1||/||T2|| : 7.9797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.222977 | | 1 1 | 2 2 | 24 | | 0.797424 | | 1 1 | 3 2 | 25 | | 0.457125 | | 1 1 | 6 2 | 28 | | 0.203408 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.059680 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.026568 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | -0.034225 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.031701 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.047334 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | -0.025279 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.029875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.198448 Printed all double excitations greater than 0.024869 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124719 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124717 3.393735 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.913568418460198 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7066 % Double Excitation Contribution (+/-): 0.0081 % / 1.2853 % ||T1||/||T2|| : 8.7360 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 23 | | 0.867031 | | 1 1 | 2 2 | 24 | | -0.336199 | | 1 1 | 3 2 | 25 | | 0.235458 | | 1 1 | 4 2 | 26 | | -0.211733 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039785 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.043911 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.038194 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.057351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9866 Printed all single excitations greater than 0.198702 Printed all double excitations greater than 0.022745 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.337625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1741932469 4.7400393677 2 0.2612631947 7.1093331718 3 0.3375973547 9.1864913266 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.864092627661408 @@ 2 2 -7.777022679809519 @@ 2 3 -7.700688519857728 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5974 % Double Excitation Contribution : 9.4026 % ||T1||/||T2|| : 3.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.798718 | | 2 1 | 2 2 | 13 | | 0.488585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.190365 Printed all double excitations greater than 0.061327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3608 % Double Excitation Contribution : 8.6392 % ||T1||/||T2|| : 3.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.517526 | | 2 1 | 2 2 | 13 | | 0.777032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2034 % Double Excitation Contribution : 8.7966 % ||T1||/||T2|| : 3.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.938107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191001 Printed all double excitations greater than 0.059318 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= 0.337597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174193 4.740039 2 0.261263 7.109333 3 0.337597 9.186491 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 -7.700688519376541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5974 % Double Excitation Contribution : 9.4026 % ||T1||/||T2|| : 3.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.798718 | | 2 1 | 2 2 | 13 | | 0.488585 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.190365 Printed all double excitations greater than 0.061327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3608 % Double Excitation Contribution : 8.6392 % ||T1||/||T2|| : 3.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.517526 | | 2 1 | 2 2 | 13 | | 0.777032 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2034 % Double Excitation Contribution : 8.7966 % ||T1||/||T2|| : 3.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 14 | | 0.938107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191001 Printed all double excitations greater than 0.059318 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= 0.261263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174196 4.740115 2 0.261265 7.109390 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.777020594071992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5974 % Double Excitation Contribution : 9.4026 % ||T1||/||T2|| : 3.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.798727 | | 2 1 | 2 2 | 13 | | 0.488572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.190365 Printed all double excitations greater than 0.061327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3608 % Double Excitation Contribution : 8.6392 % ||T1||/||T2|| : 3.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.517512 | | 2 1 | 2 2 | 13 | | 0.777040 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076609 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061966 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069697 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093571 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104945 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105311 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079711 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058785 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174199 4.740197 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.864086819226034 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5974 % Double Excitation Contribution : 9.4026 % ||T1||/||T2|| : 3.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.798727 | | 2 1 | 2 2 | 13 | | 0.488572 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.190365 Printed all double excitations greater than 0.061327 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.317478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1595991325 4.3429133150 2 0.2549973066 6.9388296821 3 0.3174569379 8.6384427084 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.878686742005788 @@ 2 2 -7.783288567953607 @@ 2 3 -7.720828936600857 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2943 % Double Excitation Contribution (+/-): 0.0062 % / 1.6995 % ||T1||/||T2|| : 7.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.757381 | | 2 1 | 2 2 | 13 | | 0.560053 | | 2 1 | 3 2 | 14 | | 0.265786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9216 % Double Excitation Contribution (+/-): 0.0047 % / 2.0737 % ||T1||/||T2|| : 6.8639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.625569 | | 2 1 | 2 2 | 13 | | 0.707717 | | 2 1 | 3 2 | 14 | | 0.204712 | | 2 1 | 4 2 | 15 | | -0.198381 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0926 % Double Excitation Contribution (+/-): 0.0045 % / 1.9029 % ||T1||/||T2|| : 7.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.317299 | | 2 1 | 3 2 | 14 | | 0.923324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027622 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= 0.317457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159599 4.342913 2 0.254997 6.938830 3 0.317457 8.638443 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 -7.720828937059417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2943 % Double Excitation Contribution (+/-): 0.0062 % / 1.6995 % ||T1||/||T2|| : 7.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.757381 | | 2 1 | 2 2 | 13 | | 0.560053 | | 2 1 | 3 2 | 14 | | 0.265786 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9216 % Double Excitation Contribution (+/-): 0.0047 % / 2.0737 % ||T1||/||T2|| : 6.8639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.625569 | | 2 1 | 2 2 | 13 | | 0.707717 | | 2 1 | 3 2 | 14 | | 0.204712 | | 2 1 | 4 2 | 15 | | -0.198381 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0926 % Double Excitation Contribution (+/-): 0.0045 % / 1.9029 % ||T1||/||T2|| : 7.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 2 | 13 | | -0.317299 | | 2 1 | 3 2 | 14 | | 0.923324 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027622 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= 0.254997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159598 4.342891 2 0.254996 6.938798 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.783289718869683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2943 % Double Excitation Contribution (+/-): 0.0062 % / 1.6995 % ||T1||/||T2|| : 7.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.757385 | | 2 1 | 2 2 | 13 | | 0.560049 | | 2 1 | 3 2 | 14 | | 0.265785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9216 % Double Excitation Contribution (+/-): 0.0047 % / 2.0737 % ||T1||/||T2|| : 6.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | -0.625564 | | 2 1 | 2 2 | 13 | | 0.707720 | | 2 1 | 3 2 | 14 | | 0.204713 | | 2 1 | 4 2 | 15 | | -0.198382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046465 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028833 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159597 4.342859 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.878688753556178 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2943 % Double Excitation Contribution (+/-): 0.0062 % / 1.6995 % ||T1||/||T2|| : 7.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.757385 | | 2 1 | 2 2 | 13 | | 0.560049 | | 2 1 | 3 2 | 14 | | 0.265785 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026121 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1166 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.337625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1741932469 4.7400393677 2 0.2612631947 7.1093331718 3 0.3375973547 9.1864913266 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.864092627661408 @@ 3 2 -7.777022679809519 @@ 3 3 -7.700688519857729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5974 % Double Excitation Contribution : 9.4026 % ||T1||/||T2|| : 3.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.798718 | | 3 1 | 2 2 | 13 | | 0.488585 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.190365 Printed all double excitations greater than 0.061327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3608 % Double Excitation Contribution : 8.6392 % ||T1||/||T2|| : 3.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.517526 | | 3 1 | 2 2 | 13 | | 0.777032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2034 % Double Excitation Contribution : 8.7966 % ||T1||/||T2|| : 3.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.938107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191001 Printed all double excitations greater than 0.059318 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= 0.337597 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174193 4.740039 2 0.261263 7.109333 3 0.337597 9.186491 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 -7.700688519376541 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7400 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5974 % Double Excitation Contribution : 9.4026 % ||T1||/||T2|| : 3.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.798718 | | 3 1 | 2 2 | 13 | | 0.488585 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098177 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114883 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104631 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087286 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115006 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066692 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070847 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075127 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.190365 Printed all double excitations greater than 0.061327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1093 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3608 % Double Excitation Contribution : 8.6392 % ||T1||/||T2|| : 3.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.517526 | | 3 1 | 2 2 | 13 | | 0.777032 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076611 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061968 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069699 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093570 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104944 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105310 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079710 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113510 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058785 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1865 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2034 % Double Excitation Contribution : 8.7966 % ||T1||/||T2|| : 3.2199 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 14 | | 0.938107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.098299 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.131728 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | -0.112167 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.117237 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.130752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.191001 Printed all double excitations greater than 0.059318 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= 0.261263 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174196 4.740115 2 0.261265 7.109390 Converged root to diff. -0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.777020594071992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5974 % Double Excitation Contribution : 9.4026 % ||T1||/||T2|| : 3.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.798727 | | 3 1 | 2 2 | 13 | | 0.488572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.190365 Printed all double excitations greater than 0.061327 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1094 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3608 % Double Excitation Contribution : 8.6392 % ||T1||/||T2|| : 3.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.517512 | | 3 1 | 2 2 | 13 | | 0.777040 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076609 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.061966 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.069697 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.093571 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.104945 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.105311 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.079711 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.113511 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.191166 Printed all double excitations greater than 0.058785 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.174196 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.174199 4.740197 Converged root to diff. -0.000003 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.864086819226033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.7402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5974 % Double Excitation Contribution : 9.4026 % ||T1||/||T2|| : 3.1041 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.798727 | | 3 1 | 2 2 | 13 | | 0.488572 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.098178 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.114884 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | -0.104632 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.087287 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.115007 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066690 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070845 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.075125 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.073854 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.190365 Printed all double excitations greater than 0.061327 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2310 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.317478 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1595991325 4.3429133150 2 0.2549973066 6.9388296821 3 0.3174569379 8.6384427084 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.878686742005788 @@ 3 2 -7.783288567953607 @@ 3 3 -7.720828936600858 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2943 % Double Excitation Contribution (+/-): 0.0062 % / 1.6995 % ||T1||/||T2|| : 7.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.757381 | | 3 1 | 2 2 | 13 | | 0.560053 | | 3 1 | 3 2 | 14 | | 0.265786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9216 % Double Excitation Contribution (+/-): 0.0047 % / 2.0737 % ||T1||/||T2|| : 6.8639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.625569 | | 3 1 | 2 2 | 13 | | 0.707717 | | 3 1 | 3 2 | 14 | | 0.204712 | | 3 1 | 4 2 | 15 | | -0.198381 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0926 % Double Excitation Contribution (+/-): 0.0045 % / 1.9029 % ||T1||/||T2|| : 7.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.317299 | | 3 1 | 3 2 | 14 | | 0.923324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027622 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= 0.317457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159599 4.342913 2 0.254997 6.938830 3 0.317457 8.638443 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 -7.720828937059418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2943 % Double Excitation Contribution (+/-): 0.0062 % / 1.6995 % ||T1||/||T2|| : 7.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.757381 | | 3 1 | 2 2 | 13 | | 0.560053 | | 3 1 | 3 2 | 14 | | 0.265786 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026828 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9216 % Double Excitation Contribution (+/-): 0.0047 % / 2.0737 % ||T1||/||T2|| : 6.8639 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.625569 | | 3 1 | 2 2 | 13 | | 0.707717 | | 3 1 | 3 2 | 14 | | 0.204712 | | 3 1 | 4 2 | 15 | | -0.198381 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046466 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028833 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.6384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0926 % Double Excitation Contribution (+/-): 0.0045 % / 1.9029 % ||T1||/||T2|| : 7.1713 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 2 | 13 | | -0.317299 | | 3 1 | 3 2 | 14 | | 0.923324 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.029034 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.052647 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.057315 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | 0.048484 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.038514 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.055678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.198083 Printed all double excitations greater than 0.027622 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= 0.254997 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159598 4.342891 2 0.254996 6.938798 Converged root to diff. 0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.783289718869683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2943 % Double Excitation Contribution (+/-): 0.0062 % / 1.6995 % ||T1||/||T2|| : 7.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.757385 | | 3 1 | 2 2 | 13 | | 0.560049 | | 3 1 | 3 2 | 14 | | 0.265785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026121 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9216 % Double Excitation Contribution (+/-): 0.0047 % / 2.0737 % ||T1||/||T2|| : 6.8640 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | -0.625564 | | 3 1 | 2 2 | 13 | | 0.707720 | | 3 1 | 3 2 | 14 | | 0.204713 | | 3 1 | 4 2 | 15 | | -0.198382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036942 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046333 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.038803 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.038078 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046465 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.038793 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.046781 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.039531 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.034407 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.045296 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.197911 Printed all double excitations greater than 0.028833 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.159598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.159597 4.342859 Converged root to diff. 0.000001 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.878688753556179 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2943 % Double Excitation Contribution (+/-): 0.0062 % / 1.6995 % ||T1||/||T2|| : 7.5911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.757385 | | 3 1 | 2 2 | 13 | | 0.560049 | | 3 1 | 3 2 | 14 | | 0.265785 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.039907 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.048748 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.042443 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.037759 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.050119 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026827 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031689 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.029880 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.034519 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.198287 Printed all double excitations greater than 0.026121 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 844 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.699910 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3337933272 9.0829784744 2 0.5759237532 15.6716825235 3 0.6965141015 18.9531128233 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.704492547296302 @@ 4 2 -7.462362121358437 @@ 4 3 -7.341771773053679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9234 % Double Excitation Contribution : 9.0766 % ||T1||/||T2|| : 3.1650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110287 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.131006 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119468 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100587 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.190708 Printed all double excitations greater than 0.060255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6717 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5007 % Double Excitation Contribution : 98.4993 % ||T1||/||T2|| : 0.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.035748 | | 4 1 | 3 2 | 7 | | -0.115853 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.379011 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374443 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.278280 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374443 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.313880 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.246869 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.278280 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.246869 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9022 Printed all single excitations greater than 0.024501 Printed all double excitations greater than 0.198494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1895 % Double Excitation Contribution : 95.8105 % ||T1||/||T2|| : 0.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.066766 | | 4 1 | 3 2 | 7 | | -0.191222 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.514735 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.498126 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.288255 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.288258 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8487 Printed all single excitations greater than 0.040937 Printed all double excitations greater than 0.195766 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= 0.696514 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333793 9.082981 2 0.575927 15.671766 3 0.696517 18.953193 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.341768812232862 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9234 % Double Excitation Contribution : 9.0766 % ||T1||/||T2|| : 3.1650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110287 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.131006 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119468 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100587 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133089 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.190708 Printed all double excitations greater than 0.060255 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6718 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5007 % Double Excitation Contribution : 98.4993 % ||T1||/||T2|| : 0.1234 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.035747 | | 4 1 | 3 2 | 7 | | -0.115854 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.379010 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374443 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.278280 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374443 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.313881 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.246870 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.278280 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.246870 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9022 Printed all single excitations greater than 0.024501 Printed all double excitations greater than 0.198494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1895 % Double Excitation Contribution : 95.8105 % ||T1||/||T2|| : 0.2091 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 2 | 6 | | -0.066766 | | 4 1 | 3 2 | 7 | | -0.191222 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.514735 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.498125 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.288254 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.288257 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8487 Printed all single excitations greater than 0.040937 Printed all double excitations greater than 0.195766 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= 0.575927 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333796 9.083063 2 0.576032 15.674640 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= 0.576032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333796 9.083063 2 0.576032 15.674638 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.462253519685324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9235 % Double Excitation Contribution : 9.0765 % ||T1||/||T2|| : 3.1650 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950149 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110289 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.131008 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119469 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100587 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.190708 Printed all double excitations greater than 0.060254 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6746 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.5012 % Double Excitation Contribution : 98.4988 % ||T1||/||T2|| : 0.1235 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.035733 | | 4 1 | 3 2 | 7 | | -0.115878 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.378991 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.374422 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.278308 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.374422 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.313868 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.246879 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.278307 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.246879 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9022 Printed all single excitations greater than 0.024505 Printed all double excitations greater than 0.198493 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.333796 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333803 9.083228 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.704483362300802 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9302 % Double Excitation Contribution : 9.0698 % ||T1||/||T2|| : 3.1663 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.950184 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.110211 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.130941 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | -0.119420 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.100555 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.133066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9870 Printed all single excitations greater than 0.190715 Printed all double excitations greater than 0.060232 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 1680 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.682599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3336604450 9.0793625640 2 0.5681814710 15.4610043078 3 0.6790608117 18.4781846488 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.704625429561793 @@ 4 2 -7.470104403563917 @@ 4 3 -7.359225062852798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8390 % Double Excitation Contribution (+/-): 0.0041 % / 2.1569 % ||T1||/||T2|| : 6.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4610 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0083 % / 99.9917 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.380894 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378986 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.289934 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378986 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.328044 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.263959 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.289934 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.263959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 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 : 18.4782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6081 % Double Excitation Contribution (+/-): 0.0050 % / 99.3869 % ||T1||/||T2|| : 0.0782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.017987 | | 4 1 | 2 2 | 6 | | 0.054741 | | 4 1 | 3 2 | 7 | | 0.052528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.519043 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.350204 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.246857 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.519043 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.350204 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.246857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.015596 Printed all double excitations greater than 0.199391 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= 0.679061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333660 9.079360 2 0.568185 15.461094 3 0.679064 18.478271 Converged root to diff. -0.000003 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.359221872324121 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0794 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8390 % Double Excitation Contribution (+/-): 0.0041 % / 2.1569 % ||T1||/||T2|| : 6.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0083 % / 99.9917 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.380894 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378986 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.289934 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378986 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.328044 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.263959 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.289934 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.263959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 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 : 18.4783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6081 % Double Excitation Contribution (+/-): 0.0050 % / 99.3869 % ||T1||/||T2|| : 0.0782 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | -0.017987 | | 4 1 | 2 2 | 6 | | 0.054741 | | 4 1 | 3 2 | 7 | | 0.052528 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.519043 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.350204 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.246857 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.519043 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.350204 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.246857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9550 Printed all single excitations greater than 0.015596 Printed all double excitations greater than 0.199391 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= 0.568185 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333657 9.079279 2 0.568285 15.463815 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= 0.568285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333657 9.079279 2 0.568285 15.463813 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.470001194669782 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0793 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8390 % Double Excitation Contribution (+/-): 0.0041 % / 2.1569 % ||T1||/||T2|| : 6.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029401 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0083 % / 99.9917 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | (-) 254 | -0.380877 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378966 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.289962 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378966 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.328032 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.263973 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.289962 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.263973 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9206 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= 0.333657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.333652 9.079123 Converged root to diff. 0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.704634240085835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.0791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8390 % Double Excitation Contribution (+/-): 0.0041 % / 2.1569 % ||T1||/||T2|| : 6.7286 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 5 | | 0.985209 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.056143 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.066970 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | 0.060163 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.051598 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.068836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197827 Printed all double excitations greater than 0.029401 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9845965056 Total MP2 energy: -8.0275696130 Total CC2 energy: -8.0276992994 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1462862 | 3.98065 | 32106.100 | 95.99 | | ^1A1 | 2 | 0.2432499 | 6.61917 | 53387.177 | 96.45 | | ^1A1 | 3 | 0.2623516 | 7.13895 | 57579.524 | 95.83 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1278811 | 3.47982 | 28066.650 | 99.48 | | ^3A1 | 2 | 0.2185303 | 5.94651 | 47961.855 | 99.32 | | ^3A1 | 3 | 0.2603615 | 7.08480 | 57142.746 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1825009 | 4.96610 | 40054.322 | 95.39 | | ^1B1 | 2 | 0.2677009 | 7.28451 | 58753.566 | 95.61 | | ^1B1 | 3 | 0.3464324 | 9.42691 | 76033.132 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1650747 | 4.49191 | 36229.700 | 99.42 | | ^3B1 | 2 | 0.2601537 | 7.07914 | 57097.144 | 99.01 | | ^3B1 | 3 | 0.3234876 | 8.80254 | 70997.316 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1825009 | 4.96610 | 40054.322 | 95.39 | | ^1B2 | 2 | 0.2677009 | 7.28451 | 58753.566 | 95.61 | | ^1B2 | 3 | 0.3464324 | 9.42691 | 76033.132 | 96.17 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1650747 | 4.49191 | 36229.700 | 99.42 | | ^3B2 | 2 | 0.2601537 | 7.07914 | 57097.144 | 99.01 | | ^3B2 | 3 | 0.3234876 | 8.80254 | 70997.316 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3414038 | 9.29007 | 74929.472 | 95.48 | | ^1A2 | 2 | 0.6851720 | 18.64448 | 150377.881 | 0.07 | | ^1A2 | 3 | 0.7708876 | 20.97692 | 169190.274 | 16.24 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3420539 | 9.30776 | 75072.158 | 99.20 | | ^3A2 | 2 | 0.6849267 | 18.63780 | 150324.023 | 0.00 | | ^3A2 | 3 | 0.7727352 | 21.02719 | 169595.776 | 12.27 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8814131436 2 ^1A1 -7.7844494185 3 ^1A1 -7.7653476828 1 ^3A1 -7.8998182306 2 ^3A1 -7.8091690072 3 ^3A1 -7.7673377885 1 ^1B1 -7.8451983763 2 ^1B1 -7.7599983531 3 ^1B1 -7.6812668558 1 ^3B1 -7.8626246367 2 ^3B1 -7.7675455668 3 ^3B1 -7.7042117230 1 ^1B2 -7.8451983763 2 ^1B2 -7.7599983531 3 ^1B2 -7.6812668558 1 ^3B2 -7.8626246367 2 ^3B2 -7.7675455668 3 ^3B2 -7.7042117230 1 ^1A2 -7.6862955001 2 ^1A2 -7.3425272546 3 ^1A2 -7.2568116824 1 ^3A2 -7.6856453770 2 ^3A2 -7.3427726467 3 ^3A2 -7.2549640816 Total SCF energy: -7.9845965056 Total RSTAR energy: -8.0276992994 Total CCSD energy: -8.0381949600 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1378646 | 3.75149 | 30257.772 | 91.12 | | ^1A1 | 2 | 0.2356487 | 6.41233 | 51718.919 | 92.03 | | ^1A1 | 3 | 0.2567392 | 6.98623 | 56347.733 | 92.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1247449 | 3.39448 | 27378.342 | 98.73 | | ^3A1 | 2 | 0.2154356 | 5.86230 | 47282.641 | 98.47 | | ^3A1 | 3 | 0.2548853 | 6.93578 | 55940.851 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1743156 | 4.74337 | 38257.843 | 90.71 | | ^1B1 | 2 | 0.2613448 | 7.11155 | 57358.561 | 91.46 | | ^1B1 | 3 | 0.3376252 | 9.18725 | 74100.161 | 91.29 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1596496 | 4.34429 | 35039.030 | 98.32 | | ^3B1 | 2 | 0.2550329 | 6.93980 | 55973.249 | 97.95 | | ^3B1 | 3 | 0.3174781 | 8.63902 | 69678.399 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1743156 | 4.74337 | 38257.843 | 90.71 | | ^1B2 | 2 | 0.2613448 | 7.11155 | 57358.561 | 91.46 | | ^1B2 | 3 | 0.3376252 | 9.18725 | 74100.161 | 91.29 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1596496 | 4.34429 | 35039.030 | 98.32 | | ^3B2 | 2 | 0.2550329 | 6.93980 | 55973.249 | 97.95 | | ^3B2 | 3 | 0.3174781 | 8.63902 | 69678.399 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3338454 | 9.08440 | 73270.606 | 91.02 | | ^1A2 | 2 | 0.5794794 | 15.76844 | 127181.036 | 1.56 | | ^1A2 | 3 | 0.6999098 | 19.04551 | 153612.448 | 4.54 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3336764 | 9.07980 | 73233.513 | 97.87 | | ^3A2 | 2 | 0.5718431 | 15.56064 | 125505.060 | 0.00 | | ^3A2 | 3 | 0.6825989 | 18.57446 | 149813.139 | 0.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9003304070 2 ^1A1 -7.8025462234 3 ^1A1 -7.7814557946 1 ^3A1 -7.9134500529 2 ^3A1 -7.8227593945 3 ^3A1 -7.7833096839 1 ^1B1 -7.8638793980 2 ^1B1 -7.7768501244 3 ^1B1 -7.7005697832 1 ^3B1 -7.8785453917 2 ^3B1 -7.7831620694 3 ^3B1 -7.7207168114 1 ^1B2 -7.8638793980 2 ^1B2 -7.7768501244 3 ^1B2 -7.7005697832 1 ^3B2 -7.8785453917 2 ^3B2 -7.7831620694 3 ^3B2 -7.7207168114 1 ^1A2 -7.7043495133 2 ^1A2 -7.4587155167 3 ^1A2 -7.3382851415 1 ^3A2 -7.7045185217 2 ^3A2 -7.4663518269 3 ^3A2 -7.3555960689 Total SCF energy: -7.9845965056 Total RSTAR energy: -8.0381949600 Total CC3 energy: -8.0382858745 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1376190 | 3.74480 | 30203.874 | 90.96 | | ^1A1 | 2 | 0.2356336 | 6.41192 | 51715.602 | 91.96 | | ^1A1 | 3 | 0.2566442 | 6.98364 | 56326.887 | 91.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1247175 | 3.39373 | 27372.317 | 98.71 | | ^3A1 | 2 | 0.2154580 | 5.86291 | 47287.554 | 98.45 | | ^3A1 | 3 | 0.2548333 | 6.93437 | 55929.447 | 97.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1741991 | 4.74020 | 38232.273 | 90.60 | | ^1B1 | 2 | 0.2612653 | 7.10939 | 57341.101 | 91.36 | | ^1B1 | 3 | 0.3375974 | 9.18649 | 74094.054 | 91.20 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1595971 | 4.34286 | 35027.519 | 98.29 | | ^3B1 | 2 | 0.2549962 | 6.93880 | 55965.187 | 97.92 | | ^3B1 | 3 | 0.3174569 | 8.63844 | 69673.744 | 98.09 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1741991 | 4.74020 | 38232.273 | 90.60 | | ^1B2 | 2 | 0.2612653 | 7.10939 | 57341.101 | 91.36 | | ^1B2 | 3 | 0.3375974 | 9.18649 | 74094.054 | 91.20 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1595971 | 4.34286 | 35027.519 | 98.29 | | ^3B2 | 2 | 0.2549962 | 6.93880 | 55965.187 | 97.92 | | ^3B2 | 3 | 0.3174569 | 8.63844 | 69673.744 | 98.09 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3338025 | 9.08323 | 73261.183 | 90.93 | | ^1A2 | 2 | 0.5760324 | 15.67464 | 126424.488 | 1.50 | | ^1A2 | 3 | 0.6965171 | 18.95319 | 152867.824 | 4.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3336516 | 9.07912 | 73228.069 | 97.84 | | ^3A2 | 2 | 0.5682847 | 15.46381 | 124724.069 | 0.00 | | ^3A2 | 3 | 0.6790640 | 18.47827 | 149037.320 | 0.61 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.9006668963 2 ^1A1 -7.8026522513 3 ^1A1 -7.7816416895 1 ^3A1 -7.9135684185 2 ^3A1 -7.8228279218 3 ^3A1 -7.7834525596 1 ^1B1 -7.8640868192 2 ^1B1 -7.7770205941 3 ^1B1 -7.7006885194 1 ^3B1 -7.8786887536 2 ^3B1 -7.7832897189 3 ^3B1 -7.7208289371 1 ^1B2 -7.8640868192 2 ^1B2 -7.7770205941 3 ^1B2 -7.7006885194 1 ^3B2 -7.8786887536 2 ^3B2 -7.7832897189 3 ^3B2 -7.7208289371 1 ^1A2 -7.7044833623 2 ^1A2 -7.4622535197 3 ^1A2 -7.3417688122 1 ^3A2 -7.7046342401 2 ^3A2 -7.4700011947 3 ^3A2 -7.3592218723 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 619.909 104.470 Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare070.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 20 seconds Total wall time used in DALTON: 1 minute 45 seconds Date and time (Linux) : Wed Oct 9 17:25:57 2019 Host name : nazare070.cluster