************************************************************************ *************** 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 : nazare064.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 2.700 ******************************************************************* *********** 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 -0.33913075 Isotope 1 1 : 0.00000000 0.00000000 2.36086925 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 -0.3391307518 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 2.3608692482 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 : 1.428778 0.000000 Max interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 1.4288 Angstrom ( 2.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 1.428778 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 1.798967 0.000000 1.000000 0.000000 IC 1.798967 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 280927.40 MHz ( 9.370730 cm-1) @ Nuclear repulsion energy : 1.111111111111 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 1.34347699 3.41477769 11.39047229 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 0.29 seconds Total CPU time used in HERMIT: 0.32 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 -2.488072 -0.581097 -0.167384 -0.067446 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 : nazare064.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 -7.94157346644 6.93D-01 -7.94D+00 2 0 0 0 Virial theorem: -V/T = 1.957764 @ MULPOP Li 0.63; H -0.63; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.97908687419 1.47D-01 -3.75D-02 2 0 0 0 Virial theorem: -V/T = 1.985073 @ MULPOP Li 0.42; H -0.42; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.98192627255 2.29D-02 -2.84D-03 2 0 0 0 Virial theorem: -V/T = 1.989619 @ MULPOP Li 0.33; H -0.33; 3 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 4 -7.98203671075 3.19D-03 -1.10D-04 2 0 0 0 Virial theorem: -V/T = 1.989976 @ MULPOP Li 0.31; H -0.31; ----------------------------------------------------------------------------- @ 5 -7.98204028634 5.13D-04 -3.58D-06 2 0 0 0 Virial theorem: -V/T = 1.989945 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 6 -7.98204039646 1.22D-04 -1.10D-07 2 0 0 0 Virial theorem: -V/T = 1.989947 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 7 -7.98204040581 3.20D-05 -9.35D-09 2 0 0 0 Virial theorem: -V/T = 1.989949 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 8 -7.98204040644 1.99D-06 -6.24D-10 2 0 0 0 Virial theorem: -V/T = 1.989950 @ MULPOP Li 0.30; H -0.30; ----------------------------------------------------------------------------- @ 9 -7.98204040644 3.59D-07 -1.26D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.982040406436 3.59D-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 -2.43170347 -0.31005568 0.00189421 0.07099996 0.10515118 0.19705102 0.23116518 0.28587835 0.38847119 0.44009354 0.59855598 0.72686335 0.78177556 0.83797952 0.93600470 1.15442446 1.33607763 1.71105221 2.79716758 3.71924266 3.95825383 4.65124945 2 B1 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114 0.75156306 0.75898949 0.95093566 1.40746346 3.75149596 4.45659424 3 B2 0.03539555 0.12418924 0.23614725 0.37331064 0.72332114 0.75156306 0.75898949 0.95093566 1.40746346 3.75149596 4.45659424 4 A2 0.23116518 0.72686335 0.78177556 3.71924266 E(LUMO) : 0.00189421 au (symmetry 1) - E(HOMO) : -0.31005568 au (symmetry 1) ------------------------------------------ gap : 0.31194989 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.192 0.024 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.982040406436 @ Nuclear repulsion: 1.111111111111 @ Electronic energy: -9.093151517548 @ Final gradient norm: 0.000000359412 Date and time (Linux) : Wed Oct 9 17:24:12 2019 Host name : nazare064.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 0.9939 -0.0089 0.0260 -0.0078 -0.0598 -0.0711 -0.0000 2 Li :s -0.0233 0.7435 -0.1892 0.0672 -0.9524 -0.6905 -0.0000 3 Li :s -0.0102 -0.1224 0.3892 -0.5085 -1.1765 -0.5246 0.0000 4 Li :s 0.0117 -0.2896 -1.0549 0.6845 2.9655 1.0017 -0.0000 5 Li :pz -0.1201 0.7356 0.3612 -0.1295 0.4957 0.2675 0.0000 6 Li :pz 0.0590 -0.3010 -0.0970 -1.2363 0.4407 -1.1653 0.0000 7 Li :pz 0.0468 -0.2701 0.3765 1.4620 -0.5038 0.3784 -0.0000 8 Li :dxx 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 0.1211 9 Li :dyy 0.0037 -0.0142 -0.0231 -0.0053 0.0630 0.0998 -0.1211 10 Li :dzz -0.0062 0.0135 -0.0194 0.0492 0.1077 -0.0579 -0.0000 11 Li :dxx 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 -0.5817 12 Li :dyy 0.0018 -0.0149 0.0721 0.0221 -0.2667 -0.3630 0.5817 13 Li :dzz 0.0017 -0.0074 0.0190 -0.2018 -0.3766 0.4449 0.0000 14 Li :fxxz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 0.0234 15 Li :fyyz 0.0033 -0.0068 0.0027 0.0318 -0.0133 0.0605 -0.0234 16 Li :fzzz 0.0000 -0.0005 0.0006 0.0275 -0.0039 0.0504 0.0000 17 H :s -0.0014 0.7415 0.1148 -0.1492 -0.0315 0.2983 0.0000 18 H :s 0.0309 -0.0945 -0.0043 -0.0873 -0.0270 -0.1732 -0.0000 19 H :s 0.0076 0.0170 0.0608 0.4738 -0.1263 0.1239 -0.0000 21 H :pz -0.0094 -0.0101 -0.0027 0.0237 0.0520 -0.0662 0.0000 24 H :dzz -0.0005 0.0023 -0.0001 0.0029 -0.0019 0.0163 -0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0070 0.1322 -0.0488 0.1279 0.0000 2 Li :s 0.1120 -0.4180 0.2961 0.2217 0.0000 3 Li :s 3.1986 1.5879 3.6927 1.5187 -0.0000 4 Li :s -0.2440 -1.8123 0.5584 -0.3782 -0.0000 5 Li :pz -1.1187 1.2509 3.5337 0.1370 -0.0000 6 Li :pz 4.9465 -0.1750 0.0644 1.4512 0.0000 7 Li :pz -0.5396 -0.4342 -1.2933 -0.2603 0.0000 8 Li :dxx 0.0648 -0.1596 0.1181 -0.4011 -0.6114 9 Li :dyy 0.0648 -0.1596 0.1181 -0.4011 0.6114 10 Li :dzz -0.1450 -0.4540 0.0148 0.4256 -0.0000 11 Li :dxx -0.3260 0.5572 -0.5434 0.2579 0.3940 12 Li :dyy -0.3260 0.5572 -0.5434 0.2579 -0.3940 13 Li :dzz 1.3641 1.2366 0.9476 0.0792 -0.0000 14 Li :fxxz -0.0539 0.1168 0.2105 -0.0343 0.2747 15 Li :fyyz -0.0539 0.1168 0.2105 -0.0343 -0.2747 16 Li :fzzz -0.0322 0.0698 0.2084 -0.0545 -0.0000 17 H :s -0.5224 -0.2973 -0.3334 0.0157 -0.0000 18 H :s 0.7393 0.5216 0.8897 1.1523 0.0000 19 H :s -5.1623 -1.9353 -6.5604 -2.9899 0.0000 20 H :pz 0.0025 0.0116 -0.0325 -0.0250 0.0000 21 H :pz -0.0037 -0.1376 0.0414 0.2489 -0.0000 22 H :dxx -0.0238 -0.0131 -0.0404 -0.0505 -0.0034 23 H :dyy -0.0238 -0.0131 -0.0404 -0.0505 0.0034 24 H :dzz -0.0247 -0.0091 -0.0271 -0.0589 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000 2 Li :px -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000 3 Li :px 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000 4 Li :dxz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000 5 Li :dxz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000 6 Li :fxxx 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041 7 Li :fxyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124 8 Li :fxzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000 9 H :px 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000 10 H :px 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000 11 H :dxz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000 Orbital 8 9 10 1 Li :px -5.8258 -1.7058 1.0597 2 Li :px 1.5701 1.0221 -0.5793 3 Li :px 2.6570 0.6260 -0.3976 4 Li :dxz 0.0585 -1.0657 0.3429 5 Li :dxz 0.0049 0.0523 -0.1955 6 Li :fxxx 0.4289 0.0773 -0.0377 7 Li :fxyy 0.4289 0.0773 -0.0377 8 Li :fxzz 0.4598 -0.6198 0.0492 9 H :px 0.0077 -0.1379 -0.3882 10 H :px -0.0947 1.9107 -0.0006 11 H :dxz 0.0055 -0.0074 0.9788 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3485 0.3132 0.3312 -3.6256 -0.1643 0.2561 -0.0000 2 Li :py -0.4572 1.5989 0.0074 4.0742 0.1882 -0.2146 0.0000 3 Li :py 0.9955 -1.2656 -0.1963 0.6263 0.0329 -0.0774 0.0000 4 Li :dyz 0.0195 0.0083 -0.2399 0.1032 -1.0117 1.0085 0.0000 5 Li :dyz -0.0946 -0.1823 1.1351 -0.0108 0.7298 -0.5703 -0.0000 6 Li :fxxy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 0.6124 7 Li :fyyy 0.0157 -0.0560 0.0060 -0.1956 -0.1196 -0.1176 -0.2041 8 Li :fyzz 0.0177 -0.0534 -0.0378 -0.2114 0.4632 0.5241 -0.0000 9 H :py 0.0007 0.0016 0.0084 -0.0038 0.0147 0.0200 -0.0000 10 H :py 0.0041 0.0147 0.0209 0.0023 -0.1799 -0.1132 -0.0000 11 H :dyz 0.0006 0.0006 -0.0100 0.0038 0.0056 0.0365 0.0000 Orbital 8 9 10 1 Li :py -5.8258 -1.7058 1.0597 2 Li :py 1.5701 1.0221 -0.5793 3 Li :py 2.6570 0.6260 -0.3976 4 Li :dyz 0.0585 -1.0657 0.3429 5 Li :dyz 0.0049 0.0523 -0.1955 6 Li :fxxy 0.4289 0.0773 -0.0377 7 Li :fyyy 0.4289 0.0773 -0.0377 8 Li :fyzz 0.4598 -0.6198 0.0492 9 H :py 0.0077 -0.1379 -0.3882 10 H :py -0.0947 1.9107 -0.0006 11 H :dyz 0.0055 -0.0074 0.9788 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2422 -1.2229 -0.7912 -0.1230 2 Li :dxy 1.1634 0.7880 0.4530 0.0320 3 Li :fxyz -0.0469 0.5493 -0.8374 -0.1803 4 H :dxy 0.0023 -0.0069 0.0125 1.0237 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 : nazare064.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 : -8.0253127420529005 Iter. 1: Coupled cluster CC2 energy : -8.0253096955862357 Iter. 2: Coupled cluster CC2 energy : -8.0254355156289776 Iter. 3: Coupled cluster CC2 energy : -8.0254389986536374 Iter. 4: Coupled cluster CC2 energy : -8.0254360884399034 Iter. 5: Coupled cluster CC2 energy : -8.0254369024926397 Iter. 6: Coupled cluster CC2 energy : -8.0254369449171801 Iter. 7: Coupled cluster CC2 energy : -8.0254369188620789 Iter. 8: Coupled cluster CC2 energy : -8.0254369211199545 CC2 energy converged to within 0.10D-07 is -8.025436921120 Final 2-norm of the CC vector function: 3.39300338D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820404064 Total MP2 energy: -8.0253127421 Total CC2 energy: -8.0254369211 +--------------------------------------------+ ! 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 0.1484225575 4.0387832369 2 0.2448246024 6.6620163207 3 0.2646360468 7.2011131449 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.877014363644616 @@ 1 2 -7.780612318694411 @@ 1 3 -7.760800874333515 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0388 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0683 % Double Excitation Contribution : 3.9317 % ||T1||/||T2|| : 4.9431 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 | | 0.903260 | | 1 1 | 2 2 | 24 | | -0.203871 | | 1 1 | 3 2 | 25 | | 0.296186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.083692 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.104025 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.075991 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.055037 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.067066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9881 Printed all single excitations greater than 0.196029 Printed all double excitations greater than 0.039657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4422 % Double Excitation Contribution : 3.5578 % ||T1||/||T2|| : 5.2064 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 | | 0.883430 | | 1 1 | 3 2 | 25 | | 0.409558 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.055187 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.092395 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.063128 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.054798 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.065896 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.058219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.196410 Printed all double excitations greater than 0.037724 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8690 % Double Excitation Contribution : 4.1310 % ||T1||/||T2|| : 4.8174 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 | | -0.366595 | | 1 1 | 2 2 | 24 | | -0.348407 | | 1 1 | 3 2 | 25 | | 0.820413 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.042530 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.090054 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.082179 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.069139 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.057908 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.065623 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.195825 Printed all double excitations greater than 0.040650 -------------------------- 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 0.1302219855 3.5435204805 2 0.2203375325 5.9956892537 3 0.2629366959 7.1548714538 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895214935603549 @@ 1 2 -7.805099388584852 @@ 1 3 -7.762500225266807 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4800 % Double Excitation Contribution (+/-): 0.0058 % / 0.5143 % ||T1||/||T2|| : 13.8313 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 | | 0.858791 | | 1 1 | 2 2 | 24 | | -0.357270 | | 1 1 | 3 2 | 25 | | 0.227697 | | 1 1 | 4 2 | 26 | | 0.224175 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.028233 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.030334 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.023730 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.033277 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199479 Printed all double excitations greater than 0.014422 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9957 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3243 % Double Excitation Contribution (+/-): 0.0024 % / 0.6734 % ||T1||/||T2|| : 12.1237 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 | | 0.277937 | | 1 1 | 2 2 | 24 | | 0.789082 | | 1 1 | 3 2 | 25 | | 0.441504 | | 1 1 | 6 2 | 28 | | 0.221506 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.045985 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.017056 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.018259 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.020360 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.023084 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.027903 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.199323 Printed all double excitations greater than 0.016441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9734 % Double Excitation Contribution (+/-): 0.0041 % / 1.0224 % ||T1||/||T2|| : 9.8189 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 | | -0.404199 | | 1 1 | 2 2 | 24 | | -0.281189 | | 1 1 | 3 2 | 25 | | 0.816455 | | 1 1 | 4 2 | 26 | | 0.234609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.043729 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.029896 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.026135 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.020481 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.042405 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.033254 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.025703 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.031489 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.198971 Printed all double excitations greater than 0.020264 ******************************************************************************* -------------------------- 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 0.1846972548 5.0258679634 2 0.2700056737 7.3472281247 3 0.3486410980 9.4870068692 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.840739666299656 @@ 2 2 -7.755431247464789 @@ 2 3 -7.676795823114658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4516 % Double Excitation Contribution : 4.5484 % ||T1||/||T2|| : 4.5810 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 | | 0.828675 | | 2 1 | 2 2 | 13 | | 0.491181 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.082262 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.090197 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075624 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.056828 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.065777 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.050245 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044636 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.052699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6547 % Double Excitation Contribution : 4.3453 % ||T1||/||T2|| : 4.6918 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 | | -0.510918 | | 2 1 | 2 2 | 13 | | 0.808082 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050635 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069187 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.044534 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072399 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078713 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073615 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.051616 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1930 % Double Excitation Contribution : 3.8070 % ||T1||/||T2|| : 5.0267 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 | | 0.966996 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.063173 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084475 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.068007 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.076491 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042481 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.070573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.039023 ******************************************************************************* -------------------------- 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 0.1666136055 4.5337868333 2 0.2620477570 7.1306821973 3 0.3262266231 8.8770779816 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.858823315641726 @@ 2 2 -7.763389164113723 @@ 2 3 -7.699210297987854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4255 % Double Excitation Contribution (+/-): 0.0042 % / 0.5702 % ||T1||/||T2|| : 13.1555 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 | | 0.751863 | | 2 1 | 2 2 | 13 | | 0.568494 | | 2 1 | 3 2 | 14 | | 0.278318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.025629 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032287 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.024724 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023044 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.026800 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016145 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0101 % Double Excitation Contribution (+/-): 0.0035 % / 0.9864 % ||T1||/||T2|| : 10.0012 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 | | -0.642194 | | 2 1 | 2 2 | 13 | | 0.695202 | | 2 1 | 3 2 | 14 | | 0.220505 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032586 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040488 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029219 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027742 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027480 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027446 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032814 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.023100 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020899 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.023505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2594 % Double Excitation Contribution (+/-): 0.0038 % / 0.7368 % ||T1||/||T2|| : 11.5771 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 | | -0.349962 | | 2 1 | 3 2 | 14 | | 0.917971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021447 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019245 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.033879 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036165 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029012 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.021084 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017211 ******************************************************************************* -------------------------- 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 0.1846972548 5.0258679634 2 0.2700056737 7.3472281247 3 0.3486410980 9.4870068692 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.840739666299656 @@ 3 2 -7.755431247464791 @@ 3 3 -7.676795823114658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0259 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4516 % Double Excitation Contribution : 4.5484 % ||T1||/||T2|| : 4.5810 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 | | 0.828675 | | 3 1 | 2 2 | 13 | | 0.491181 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.082262 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.090197 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.075624 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.056828 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.065777 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.050245 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.044636 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.052699 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195399 Printed all double excitations greater than 0.042654 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3472 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6547 % Double Excitation Contribution : 4.3453 % ||T1||/||T2|| : 4.6918 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 | | -0.510918 | | 3 1 | 2 2 | 13 | | 0.808082 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.050635 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.069187 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.044534 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.072399 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.078713 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073615 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.051616 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.068548 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.195606 Printed all double excitations greater than 0.041691 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.4870 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.1930 % Double Excitation Contribution : 3.8070 % ||T1||/||T2|| : 5.0267 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 | | 0.966996 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.063173 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084475 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.068007 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.076491 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.042481 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.070573 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9816 Printed all single excitations greater than 0.196156 Printed all double excitations greater than 0.039023 ******************************************************************************* -------------------------- 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 0.1666136055 4.5337868333 2 0.2620477570 7.1306821973 3 0.3262266231 8.8770779816 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.858823315641726 @@ 3 2 -7.763389164113724 @@ 3 3 -7.699210297987854 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5338 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4255 % Double Excitation Contribution (+/-): 0.0042 % / 0.5702 % ||T1||/||T2|| : 13.1555 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 | | 0.751863 | | 3 1 | 2 2 | 13 | | 0.568494 | | 3 1 | 3 2 | 14 | | 0.278318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.025629 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.032287 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.024724 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.023044 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.026800 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.016145 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.017748 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.199425 Printed all double excitations greater than 0.015159 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1307 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0101 % Double Excitation Contribution (+/-): 0.0035 % / 0.9864 % ||T1||/||T2|| : 10.0012 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 | | -0.642194 | | 3 1 | 2 2 | 13 | | 0.695202 | | 3 1 | 3 2 | 14 | | 0.220505 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032586 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.040488 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.029219 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.027742 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.027480 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.027446 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.032814 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.023100 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020899 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.023505 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.199008 Printed all double excitations greater than 0.019898 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.8771 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2594 % Double Excitation Contribution (+/-): 0.0038 % / 0.7368 % ||T1||/||T2|| : 11.5771 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 | | -0.349962 | | 3 1 | 3 2 | 14 | | 0.917971 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.021447 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.019245 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.033879 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.036165 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029012 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.021084 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.029896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017211 ******************************************************************************* -------------------------- 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 0.3436118976 9.3501553645 2 0.6911371512 18.8067985642 3 0.7762828639 21.1237312652 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.681825023527189 @@ 4 2 -7.334299769877052 @@ 4 3 -7.249154057220428 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5246 % Double Excitation Contribution : 4.4754 % ||T1||/||T2|| : 4.6200 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 | | 0.974188 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.086366 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.095296 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.088635 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.062484 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.073816 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9914 Printed all single excitations greater than 0.195473 Printed all double excitations greater than 0.042310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0656 % Double Excitation Contribution : 99.9344 % ||T1||/||T2|| : 0.0256 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 | | 0.025175 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.005121 Printed all double excitations greater than 0.199934 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1237 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 25.5633 % Double Excitation Contribution : 74.4367 % ||T1||/||T2|| : 0.5860 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 | | 0.366804 | | 4 1 | 3 2 | 7 | | 0.341215 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.600680 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.600665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.101120 Printed all double excitations greater than 0.172553 ******************************************************************************* -------------------------- 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 0.3442127875 9.3665064119 2 0.6909024691 18.8004125373 3 0.7788869482 21.1945920046 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.681224133574709 @@ 4 2 -7.334534452055032 @@ 4 3 -7.246549972883261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.3665 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2086 % Double Excitation Contribution (+/-): 0.0034 % / 0.7880 % ||T1||/||T2|| : 11.1965 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 | | 0.991935 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.036567 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.043191 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.035894 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.030725 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.037039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9954 Printed all single excitations greater than 0.199207 Printed all double excitations greater than 0.017792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.8004 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 : 21.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 24.5035 % Double Excitation Contribution (+/-): 0.0009 % / 75.4956 % ||T1||/||T2|| : 0.5697 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 | | 0.346913 | | 4 1 | 3 2 | 7 | | 0.351909 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.613636 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.613630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9986 Printed all single excitations greater than 0.099002 Printed all double excitations greater than 0.173777 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 : -8.0254369211199545 Iter. 1: Coupled cluster CCSD energy : -8.0328623161843957 Iter. 2: Coupled cluster CCSD energy : -8.0358673621126879 Iter. 3: Coupled cluster CCSD energy : -8.0358988861031495 Iter. 4: Coupled cluster CCSD energy : -8.0359022820252282 Iter. 5: Coupled cluster CCSD energy : -8.0359141697948591 Iter. 6: Coupled cluster CCSD energy : -8.0359187541584891 Iter. 7: Coupled cluster CCSD energy : -8.0359195114728852 Iter. 8: Coupled cluster CCSD energy : -8.0359195510618679 Iter. 9: Coupled cluster CCSD energy : -8.0359194588141918 Iter. 10: Coupled cluster CCSD energy : -8.0359194138012953 Iter. 11: Coupled cluster CCSD energy : -8.0359194038928319 CCSD energy converged to within 0.10D-07 is -8.035919403893 Final 2-norm of the CC vector function: 7.31262938D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820404064 Total RSTAR energy: -8.0254369211 Total CCSD energy: -8.0359194039 +--------------------------------------------+ ! 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 0.1400970017 3.8122333408 2 0.2372698232 6.4564403209 3 0.2591096658 7.0507326692 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.895822402159238 @@ 1 2 -7.798649580679012 @@ 1 3 -7.776809738069491 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8122 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2868 % Double Excitation Contribution : 8.7132 % ||T1||/||T2|| : 3.2368 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 | | 0.875285 | | 1 1 | 2 2 | 24 | | -0.210254 | | 1 1 | 3 2 | 25 | | 0.292753 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.098183 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.139993 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.119927 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.094937 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.191088 Printed all double excitations greater than 0.059036 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4564 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0899 % Double Excitation Contribution : 7.9101 % ||T1||/||T2|| : 3.4121 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 | | 0.853303 | | 1 1 | 3 2 | 25 | | 0.416936 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079276 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117103 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069545 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090449 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110325 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9791 Printed all single excitations greater than 0.191927 Printed all double excitations greater than 0.056250 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0507 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1289 % Double Excitation Contribution : 7.8711 % ||T1||/||T2|| : 3.4212 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 | | -0.374924 | | 1 1 | 2 2 | 24 | | -0.351795 | | 1 1 | 3 2 | 25 | | 0.791404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.095401 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.104290 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.056909 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.097269 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.086786 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.110480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.191968 Printed all double excitations greater than 0.056111 -------------------------- 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 0.1271306653 3.4594013779 2 0.2172124584 5.9106516594 3 0.2574748999 7.0062484250 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.908788738610705 @@ 1 2 -7.818706945539722 @@ 1 3 -7.778444504015846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4594 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7417 % Double Excitation Contribution (+/-): 0.0080 % / 1.2503 % ||T1||/||T2|| : 8.8585 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 | | 0.864670 | | 1 1 | 2 2 | 24 | | -0.335694 | | 1 1 | 3 2 | 25 | | 0.244915 | | 1 1 | 4 2 | 26 | | 0.209617 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.038835 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.042644 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039431 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198738 Printed all double excitations greater than 0.022435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9107 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4834 % Double Excitation Contribution (+/-): 0.0026 % / 1.5140 % ||T1||/||T2|| : 8.0583 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 | | 0.225160 | | 1 1 | 2 2 | 24 | | 0.801824 | | 1 1 | 3 2 | 25 | | 0.444817 | | 1 1 | 6 2 | 28 | | 0.217038 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058447 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.024878 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034326 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033115 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046640 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9736 Printed all single excitations greater than 0.198478 Printed all double excitations greater than 0.024630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0062 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9099 % Double Excitation Contribution (+/-): 0.0051 % / 2.0850 % ||T1||/||T2|| : 6.8443 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 | | -0.408859 | | 1 1 | 2 2 | 24 | | -0.301547 | | 1 1 | 3 2 | 25 | | 0.805311 | | 1 1 | 4 2 | 26 | | 0.218643 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.047393 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041097 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.034757 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029032 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031393 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.054493 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.048831 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.042850 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.054514 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9857 Printed all single excitations greater than 0.197899 Printed all double excitations greater than 0.028914 ******************************************************************************* -------------------------- 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 0.1765939422 4.8053656093 2 0.2637459502 7.1768923848 3 0.3398368153 9.2474301510 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.859325461732060 @@ 2 2 -7.772173453688053 @@ 2 3 -7.696082588550819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8594 % Double Excitation Contribution : 9.1406 % ||T1||/||T2|| : 3.1528 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 | | 0.797350 | | 2 1 | 2 2 | 13 | | 0.493247 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.094998 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112176 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.101843 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090166 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111606 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065171 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073515 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190640 Printed all double excitations greater than 0.060467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5879 % Double Excitation Contribution : 8.4121 % ||T1||/||T2|| : 3.2996 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 | | -0.521586 | | 2 1 | 2 2 | 13 | | 0.775346 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075807 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064902 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068514 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.090306 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102081 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102296 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082114 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191403 Printed all double excitations greater than 0.058007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3839 % Double Excitation Contribution : 8.6161 % ||T1||/||T2|| : 3.2567 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 | | 0.938957 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.095369 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.129464 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109144 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121200 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191190 Printed all double excitations greater than 0.058706 ******************************************************************************* -------------------------- 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 0.1613423326 4.3903482016 2 0.2570464500 6.9945897115 3 0.3202017771 8.7131335822 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.874577071296669 @@ 2 2 -7.778872953866705 @@ 2 3 -7.715717626762494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3577 % Double Excitation Contribution (+/-): 0.0061 % / 1.6362 % ||T1||/||T2|| : 7.7390 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 | | 0.751286 | | 2 1 | 2 2 | 13 | | 0.566891 | | 2 1 | 3 2 | 14 | | 0.266216 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038246 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047228 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040968 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038777 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048240 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026024 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031173 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029080 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9774 % Double Excitation Contribution (+/-): 0.0046 % / 2.0180 % ||T1||/||T2|| : 6.9600 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 | | -0.633372 | | 2 1 | 2 2 | 13 | | 0.699766 | | 2 1 | 3 2 | 14 | | 0.205200 | | 2 1 | 4 2 | 15 | | -0.202159 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036362 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045924 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038622 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.039989 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045854 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037041 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045164 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.037889 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035060 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1372 % Double Excitation Contribution (+/-): 0.0045 % / 1.8584 % ||T1||/||T2|| : 7.2582 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 | | -0.320837 | | 2 1 | 3 2 | 14 | | 0.922707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028298 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051169 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056225 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047603 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040468 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027297 ******************************************************************************* -------------------------- 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 0.1765939422 4.8053656093 2 0.2637459502 7.1768923848 3 0.3398368153 9.2474301510 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.859325461732059 @@ 3 2 -7.772173453688054 @@ 3 3 -7.696082588550818 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8054 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8594 % Double Excitation Contribution : 9.1406 % ||T1||/||T2|| : 3.1528 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 | | 0.797350 | | 3 1 | 2 2 | 13 | | 0.493247 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.094998 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112176 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.101843 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090166 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111606 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065171 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.069830 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.073515 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072346 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.190640 Printed all double excitations greater than 0.060467 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1769 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5879 % Double Excitation Contribution : 8.4121 % ||T1||/||T2|| : 3.2996 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 | | -0.521586 | | 3 1 | 2 2 | 13 | | 0.775346 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.075807 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.064902 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068514 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.090306 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102081 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102296 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082114 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110101 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.191403 Printed all double excitations greater than 0.058007 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2474 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.3839 % Double Excitation Contribution : 8.6161 % ||T1||/||T2|| : 3.2567 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 | | 0.938957 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.095369 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.129464 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109144 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121200 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191190 Printed all double excitations greater than 0.058706 ******************************************************************************* -------------------------- 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 0.1613423326 4.3903482016 2 0.2570464500 6.9945897115 3 0.3202017771 8.7131335822 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.874577071296668 @@ 3 2 -7.778872953866706 @@ 3 3 -7.715717626762494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3577 % Double Excitation Contribution (+/-): 0.0061 % / 1.6362 % ||T1||/||T2|| : 7.7390 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 | | 0.751286 | | 3 1 | 2 2 | 13 | | 0.566891 | | 3 1 | 3 2 | 14 | | 0.266216 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038246 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047228 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040968 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038777 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048240 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026024 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031173 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029080 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033691 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198351 Printed all double excitations greater than 0.025630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9774 % Double Excitation Contribution (+/-): 0.0046 % / 2.0180 % ||T1||/||T2|| : 6.9600 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 | | -0.633372 | | 3 1 | 2 2 | 13 | | 0.699766 | | 3 1 | 3 2 | 14 | | 0.205200 | | 3 1 | 4 2 | 15 | | -0.202159 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036362 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.045924 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038622 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.039989 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.045854 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037041 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045164 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.037889 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035060 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043253 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197967 Printed all double excitations greater than 0.028444 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1372 % Double Excitation Contribution (+/-): 0.0045 % / 1.8584 % ||T1||/||T2|| : 7.2582 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 | | -0.320837 | | 3 1 | 3 2 | 14 | | 0.922707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028298 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051169 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056225 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047603 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040468 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054413 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.198128 Printed all double excitations greater than 0.027297 ******************************************************************************* -------------------------- 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 0.3360963868 9.1456479115 2 0.5836589748 15.8821686107 3 0.7047649036 19.1776285705 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.699823017139168 @@ 4 2 -7.452260429097546 @@ 4 3 -7.331154500256705 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1456 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1399 % Double Excitation Contribution : 8.8601 % ||T1||/||T2|| : 3.2073 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 | | 0.951202 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.106949 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.128320 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.116588 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104290 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9869 Printed all single excitations greater than 0.190934 Printed all double excitations greater than 0.059532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.8822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.7217 % Double Excitation Contribution : 98.2783 % ||T1||/||T2|| : 0.1324 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 | | -0.038285 | | 4 1 | 3 2 | 7 | | -0.123788 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.366817 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.372260 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.273407 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.372259 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.322753 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.249568 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.273406 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.249568 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8982 Printed all single excitations greater than 0.026243 Printed all double excitations greater than 0.198271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.1115 % Double Excitation Contribution : 94.8885 % ||T1||/||T2|| : 0.2321 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 | | 0.076399 | | 4 1 | 3 2 | 7 | | 0.210203 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.509395 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.483733 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.280832 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.280835 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8374 Printed all single excitations greater than 0.045217 Printed all double excitations greater than 0.194821 ******************************************************************************* -------------------------- 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 0.3359256146 9.1410009643 2 0.5758798832 15.6704887608 3 0.6879303266 18.7195364267 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.699993789312944 @@ 4 2 -7.460039520683961 @@ 4 3 -7.347989077296468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9007 % Double Excitation Contribution (+/-): 0.0040 % / 2.0952 % ||T1||/||T2|| : 6.8291 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 | | 0.985415 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054311 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065471 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.058554 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053416 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.066898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197890 Printed all double excitations greater than 0.028978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0090 % / 99.9910 % ||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 | -0.368988 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.377108 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.284784 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.377108 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.337035 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.266419 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.284784 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.266419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9156 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 : 18.7195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6860 % Double Excitation Contribution (+/-): 0.0053 % / 99.3087 % ||T1||/||T2|| : 0.0831 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 | | -0.018629 | | 4 1 | 2 2 | 6 | | 0.057927 | | 4 1 | 3 2 | 7 | | 0.056173 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.515618 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.348031 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.254494 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.515618 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.348031 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.254494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.016565 Printed all double excitations greater than 0.199313 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 : -8.0359194038928319 Iter. 1: Coupled cluster CC3 energy : -8.0359934526620656 Iter. 2: Coupled cluster CC3 energy : -8.0360070946705306 Iter. 3: Coupled cluster CC3 energy : -8.0360121945383529 Iter. 4: Coupled cluster CC3 energy : -8.0360134239719461 Iter. 5: Coupled cluster CC3 energy : -8.0360133663376860 Iter. 6: Coupled cluster CC3 energy : -8.0360132568509783 Iter. 7: Coupled cluster CC3 energy : -8.0360132700607299 Iter. 8: Coupled cluster CC3 energy : -8.0360132841733964 Iter. 9: Coupled cluster CC3 energy : -8.0360132857508209 CC3 energy converged to within 0.10D-07 is -8.036013285751 Final 2-norm of the CC vector function: 1.18216023D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.9820404064 Total RSTAR energy: -8.0359194039 Total CC3 energy: -8.0360132858 +--------------------------------------------+ ! 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= 0.259110 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1398483176 3.8054663010 2 0.2372507776 6.4559220625 3 0.2590178976 7.0482355283 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.896164968163740 @@ 1 2 -7.798762508184192 @@ 1 3 -7.776995388172763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1338 % Double Excitation Contribution : 8.8662 % ||T1||/||T2|| : 3.2061 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 | | 0.874157 | | 1 1 | 2 2 | 24 | | -0.210680 | | 1 1 | 3 2 | 25 | | 0.293044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0218 % Double Excitation Contribution : 7.9782 % ||T1||/||T2|| : 3.3962 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 | | 0.852851 | | 1 1 | 3 2 | 25 | | 0.416992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079953 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117779 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069629 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090968 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110774 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191856 Printed all double excitations greater than 0.056491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0239 % Double Excitation Contribution : 7.9761 % ||T1||/||T2|| : 3.3967 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 | | -0.375994 | | 1 1 | 2 2 | 24 | | -0.350517 | | 1 1 | 3 2 | 25 | | 0.790781 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.096305 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105330 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.057374 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.098144 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.087297 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.111045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191858 Printed all double excitations greater than 0.056484 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= 0.259018 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139848 3.805466 2 0.237251 6.455922 3 0.259018 7.048236 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 -7.776995385797149 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1338 % Double Excitation Contribution : 8.8662 % ||T1||/||T2|| : 3.2061 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 | | 0.874157 | | 1 1 | 2 2 | 24 | | -0.210680 | | 1 1 | 3 2 | 25 | | 0.293044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0218 % Double Excitation Contribution : 7.9782 % ||T1||/||T2|| : 3.3962 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 | | 0.852851 | | 1 1 | 3 2 | 25 | | 0.416992 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079953 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117779 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069629 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090968 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110774 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191856 Printed all double excitations greater than 0.056491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0482 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0239 % Double Excitation Contribution : 7.9761 % ||T1||/||T2|| : 3.3967 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 | | -0.375994 | | 1 1 | 2 2 | 24 | | -0.350517 | | 1 1 | 3 2 | 25 | | 0.790781 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | 0.096305 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.105330 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | -0.057374 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.098144 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.087297 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | 0.111045 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.191858 Printed all double excitations greater than 0.056484 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= 0.237251 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139849 3.805496 2 0.237251 6.455925 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 -7.798762391532084 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1338 % Double Excitation Contribution : 8.8662 % ||T1||/||T2|| : 3.2061 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 | | 0.874157 | | 1 1 | 2 2 | 24 | | -0.210679 | | 1 1 | 3 2 | 25 | | 0.293044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059552 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4559 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0218 % Double Excitation Contribution : 7.9782 % ||T1||/||T2|| : 3.3962 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 | | 0.852851 | | 1 1 | 3 2 | 25 | | 0.416991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | 0.079953 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.117779 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.069629 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.090968 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.110774 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | 0.107526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.191856 Printed all double excitations greater than 0.056491 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.139849 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.139854 3.805623 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 -7.896159208157197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8056 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1338 % Double Excitation Contribution : 8.8662 % ||T1||/||T2|| : 3.2061 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 | | 0.874157 | | 1 1 | 2 2 | 24 | | -0.210679 | | 1 1 | 3 2 | 25 | | 0.293044 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.099302 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.141380 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.121019 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.095650 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | 0.120955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9812 Printed all single excitations greater than 0.190928 Printed all double excitations greater than 0.059552 -------------------------- 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= 0.257475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1271126922 3.4589123047 2 0.2172362582 5.9112992863 3 0.2574224225 7.0048204420 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.908900593578386 @@ 1 2 -7.818777027546018 @@ 1 3 -7.778590863285664 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7228 % Double Excitation Contribution (+/-): 0.0084 % / 1.2687 % ||T1||/||T2|| : 8.7919 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 | | 0.864588 | | 1 1 | 2 2 | 24 | | -0.335358 | | 1 1 | 3 2 | 25 | | 0.245541 | | 1 1 | 4 2 | 26 | | 0.209288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4654 % Double Excitation Contribution (+/-): 0.0028 % / 1.5317 % ||T1||/||T2|| : 8.0103 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 | | 0.224026 | | 1 1 | 2 2 | 24 | | 0.801877 | | 1 1 | 3 2 | 25 | | 0.444987 | | 1 1 | 6 2 | 28 | | 0.217039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058949 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.025133 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024781 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034516 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033261 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046779 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8810 % Double Excitation Contribution (+/-): 0.0054 % / 2.1136 % ||T1||/||T2|| : 6.7964 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 | | -0.409324 | | 1 1 | 2 2 | 24 | | -0.302113 | | 1 1 | 3 2 | 25 | | 0.804942 | | 1 1 | 4 2 | 26 | | 0.217620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.047774 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041704 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.034944 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029224 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031491 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.054926 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.049219 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.043120 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.054782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029114 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= 0.257422 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127113 3.458912 2 0.217236 5.911299 3 0.257422 7.004820 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 -7.778590864535466 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7228 % Double Excitation Contribution (+/-): 0.0084 % / 1.2687 % ||T1||/||T2|| : 8.7919 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 | | 0.864588 | | 1 1 | 2 2 | 24 | | -0.335358 | | 1 1 | 3 2 | 25 | | 0.245541 | | 1 1 | 4 2 | 26 | | 0.209288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4654 % Double Excitation Contribution (+/-): 0.0028 % / 1.5317 % ||T1||/||T2|| : 8.0103 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 | | 0.224025 | | 1 1 | 2 2 | 24 | | 0.801877 | | 1 1 | 3 2 | 25 | | 0.444987 | | 1 1 | 6 2 | 28 | | 0.217039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058949 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.025133 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024781 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034516 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033261 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046779 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024775 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0048 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8810 % Double Excitation Contribution (+/-): 0.0054 % / 2.1136 % ||T1||/||T2|| : 6.7964 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 | | -0.409324 | | 1 1 | 2 2 | 24 | | -0.302113 | | 1 1 | 3 2 | 25 | | 0.804942 | | 1 1 | 4 2 | 26 | | 0.217620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.047774 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.041704 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.034944 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.029224 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.031491 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.054926 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.049219 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.043120 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.054782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197870 Printed all double excitations greater than 0.029114 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= 0.217236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127112 3.458887 2 0.217235 5.911278 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 -7.818777816759400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4589 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7228 % Double Excitation Contribution (+/-): 0.0084 % / 1.2687 % ||T1||/||T2|| : 8.7919 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 | | 0.864588 | | 1 1 | 2 2 | 24 | | -0.335356 | | 1 1 | 3 2 | 25 | | 0.245542 | | 1 1 | 4 2 | 26 | | 0.209288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022602 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4655 % Double Excitation Contribution (+/-): 0.0028 % / 1.5317 % ||T1||/||T2|| : 8.0104 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 | | 0.224023 | | 1 1 | 2 2 | 24 | | 0.801878 | | 1 1 | 3 2 | 25 | | 0.444987 | | 1 1 | 6 2 | 28 | | 0.217039 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.058949 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | -0.025133 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.024781 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.034516 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.033261 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | 0.046779 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | 0.028583 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024775 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.127112 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.127110 3.458833 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 -7.908903510126082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4588 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.7228 % Double Excitation Contribution (+/-): 0.0084 % / 1.2687 % ||T1||/||T2|| : 8.7919 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 | | 0.864588 | | 1 1 | 2 2 | 24 | | -0.335356 | | 1 1 | 3 2 | 25 | | 0.245542 | | 1 1 | 4 2 | 26 | | 0.209288 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.039171 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.043036 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.039636 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.055830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.198719 Printed all double excitations greater than 0.022602 ******************************************************************************* -------------------------- 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= 0.339837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1764721293 4.8020509125 2 0.2636658785 7.1747135240 3 0.3398076915 9.2466376514 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.859541156460998 @@ 2 2 -7.772347407212704 @@ 2 3 -7.696205594231269 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7480 % Double Excitation Contribution : 9.2520 % ||T1||/||T2|| : 3.1318 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 | | 0.796323 | | 2 1 | 2 2 | 13 | | 0.493686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4890 % Double Excitation Contribution : 8.5110 % ||T1||/||T2|| : 3.2787 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 | | -0.522317 | | 2 1 | 2 2 | 13 | | 0.774190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2959 % Double Excitation Contribution : 8.7041 % ||T1||/||T2|| : 3.2387 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 | | 0.938542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191098 Printed all double excitations greater than 0.059005 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= 0.339808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176472 4.802051 2 0.263666 7.174714 3 0.339808 9.246638 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 -7.696205593728008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7480 % Double Excitation Contribution : 9.2520 % ||T1||/||T2|| : 3.1318 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 | | 0.796323 | | 2 1 | 2 2 | 13 | | 0.493686 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4890 % Double Excitation Contribution : 8.5110 % ||T1||/||T2|| : 3.2787 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 | | -0.522317 | | 2 1 | 2 2 | 13 | | 0.774190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2959 % Double Excitation Contribution : 8.7041 % ||T1||/||T2|| : 3.2387 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 | | 0.938542 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191098 Printed all double excitations greater than 0.059005 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= 0.263666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176475 4.802125 2 0.263668 7.174769 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 -7.772345366727071 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7480 % Double Excitation Contribution : 9.2520 % ||T1||/||T2|| : 3.1318 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 | | 0.796331 | | 2 1 | 2 2 | 13 | | 0.493673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4890 % Double Excitation Contribution : 8.5110 % ||T1||/||T2|| : 3.2786 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 | | -0.522304 | | 2 1 | 2 2 | 13 | | 0.774198 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076337 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065272 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068832 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091263 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102758 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102971 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082474 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058347 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176478 4.802207 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 -7.859535414364337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7480 % Double Excitation Contribution : 9.2520 % ||T1||/||T2|| : 3.1318 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 | | 0.796331 | | 2 1 | 2 2 | 13 | | 0.493673 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060834 ******************************************************************************* -------------------------- 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= 0.320202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1612952664 4.3890674653 2 0.2570125784 6.9936680185 3 0.3201821656 8.7125999264 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.874718019348241 @@ 2 2 -7.779000707320229 @@ 2 3 -7.715831120109875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3354 % Double Excitation Contribution (+/-): 0.0064 % / 1.6582 % ||T1||/||T2|| : 7.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.750921 | | 2 1 | 2 2 | 13 | | 0.567160 | | 2 1 | 3 2 | 14 | | 0.266050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0048 % / 2.0424 % ||T1||/||T2|| : 6.9172 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 | | -0.633647 | | 2 1 | 2 2 | 13 | | 0.699436 | | 2 1 | 3 2 | 14 | | 0.204694 | | 2 1 | 4 2 | 15 | | -0.202369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1119 % Double Excitation Contribution (+/-): 0.0048 % / 1.8833 % ||T1||/||T2|| : 7.2086 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 | | -0.320092 | | 2 1 | 3 2 | 14 | | 0.922828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027481 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= 0.320182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161295 4.389067 2 0.257013 6.993668 3 0.320182 8.712600 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 -7.715831120568478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3354 % Double Excitation Contribution (+/-): 0.0064 % / 1.6582 % ||T1||/||T2|| : 7.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.750921 | | 2 1 | 2 2 | 13 | | 0.567160 | | 2 1 | 3 2 | 14 | | 0.266050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0048 % / 2.0424 % ||T1||/||T2|| : 6.9172 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 | | -0.633647 | | 2 1 | 2 2 | 13 | | 0.699436 | | 2 1 | 3 2 | 14 | | 0.204694 | | 2 1 | 4 2 | 15 | | -0.202369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1119 % Double Excitation Contribution (+/-): 0.0048 % / 1.8833 % ||T1||/||T2|| : 7.2086 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 | | -0.320092 | | 2 1 | 3 2 | 14 | | 0.922828 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027481 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= 0.257013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161294 4.389042 2 0.257011 6.993633 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 -7.779001977689790 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3354 % Double Excitation Contribution (+/-): 0.0064 % / 1.6582 % ||T1||/||T2|| : 7.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.750924 | | 2 1 | 2 2 | 13 | | 0.567156 | | 2 1 | 3 2 | 14 | | 0.266048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0048 % / 2.0424 % ||T1||/||T2|| : 6.9172 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 | | -0.633642 | | 2 1 | 2 2 | 13 | | 0.699440 | | 2 1 | 3 2 | 14 | | 0.204695 | | 2 1 | 4 2 | 15 | | -0.202370 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036726 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038873 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161293 4.389006 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 -7.874720269215191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3354 % Double Excitation Contribution (+/-): 0.0064 % / 1.6582 % ||T1||/||T2|| : 7.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.750924 | | 2 1 | 2 2 | 13 | | 0.567156 | | 2 1 | 3 2 | 14 | | 0.266048 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025804 ******************************************************************************* -------------------------- 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= 0.339837 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1764721293 4.8020509125 2 0.2636658785 7.1747135240 3 0.3398076915 9.2466376514 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.859541156460998 @@ 3 2 -7.772347407212703 @@ 3 3 -7.696205594231270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7480 % Double Excitation Contribution : 9.2520 % ||T1||/||T2|| : 3.1318 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 | | 0.796323 | | 3 1 | 2 2 | 13 | | 0.493686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4890 % Double Excitation Contribution : 8.5110 % ||T1||/||T2|| : 3.2787 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 | | -0.522317 | | 3 1 | 2 2 | 13 | | 0.774190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2959 % Double Excitation Contribution : 8.7041 % ||T1||/||T2|| : 3.2387 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 | | 0.938542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191098 Printed all double excitations greater than 0.059005 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= 0.339808 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176472 4.802051 2 0.263666 7.174714 3 0.339808 9.246638 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 -7.696205593728009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7480 % Double Excitation Contribution : 9.2520 % ||T1||/||T2|| : 3.1318 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 | | 0.796323 | | 3 1 | 2 2 | 13 | | 0.493686 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095898 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112879 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102452 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090531 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111955 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.066000 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070526 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074164 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1747 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4890 % Double Excitation Contribution : 8.5110 % ||T1||/||T2|| : 3.2787 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 | | -0.522317 | | 3 1 | 2 2 | 13 | | 0.774190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076339 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065273 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068833 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091261 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102757 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102970 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082473 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110479 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2959 % Double Excitation Contribution : 8.7041 % ||T1||/||T2|| : 3.2387 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 | | 0.938542 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | 0.096289 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.130319 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.109826 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.121726 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | 0.127615 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.191098 Printed all double excitations greater than 0.059005 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= 0.263666 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176475 4.802125 2 0.263668 7.174769 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 -7.772345366727070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7480 % Double Excitation Contribution : 9.2520 % ||T1||/||T2|| : 3.1318 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 | | 0.796331 | | 3 1 | 2 2 | 13 | | 0.493673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060834 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4890 % Double Excitation Contribution : 8.5110 % ||T1||/||T2|| : 3.2786 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 | | -0.522304 | | 3 1 | 2 2 | 13 | | 0.774198 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | 0.076337 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | 0.065272 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.068832 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.091263 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.102758 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.102971 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.082474 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.110480 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.191300 Printed all double excitations greater than 0.058347 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.176475 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.176478 4.802207 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 -7.859535414364336 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8022 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7480 % Double Excitation Contribution : 9.2520 % ||T1||/||T2|| : 3.1318 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 | | 0.796331 | | 3 1 | 2 2 | 13 | | 0.493673 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | 0.095899 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.112880 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.102453 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.090533 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | 0.111956 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.065998 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.070524 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.074162 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.072800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9753 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060834 ******************************************************************************* -------------------------- 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= 0.320202 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1612952664 4.3890674653 2 0.2570125784 6.9936680185 3 0.3201821656 8.7125999264 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.874718019348241 @@ 3 2 -7.779000707320229 @@ 3 3 -7.715831120109875 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3354 % Double Excitation Contribution (+/-): 0.0064 % / 1.6582 % ||T1||/||T2|| : 7.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.750921 | | 3 1 | 2 2 | 13 | | 0.567160 | | 3 1 | 3 2 | 14 | | 0.266050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0048 % / 2.0424 % ||T1||/||T2|| : 6.9172 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 | | -0.633647 | | 3 1 | 2 2 | 13 | | 0.699436 | | 3 1 | 3 2 | 14 | | 0.204694 | | 3 1 | 4 2 | 15 | | -0.202369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1119 % Double Excitation Contribution (+/-): 0.0048 % / 1.8833 % ||T1||/||T2|| : 7.2086 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 | | -0.320092 | | 3 1 | 3 2 | 14 | | 0.922828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027481 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= 0.320182 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161295 4.389067 2 0.257013 6.993668 3 0.320182 8.712600 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 -7.715831120568478 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3354 % Double Excitation Contribution (+/-): 0.0064 % / 1.6582 % ||T1||/||T2|| : 7.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.750921 | | 3 1 | 2 2 | 13 | | 0.567160 | | 3 1 | 3 2 | 14 | | 0.266050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041266 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031496 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9937 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0048 % / 2.0424 % ||T1||/||T2|| : 6.9172 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 | | -0.633647 | | 3 1 | 2 2 | 13 | | 0.699436 | | 3 1 | 3 2 | 14 | | 0.204694 | | 3 1 | 4 2 | 15 | | -0.202369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036727 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038874 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1119 % Double Excitation Contribution (+/-): 0.0048 % / 1.8833 % ||T1||/||T2|| : 7.2086 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 | | -0.320092 | | 3 1 | 3 2 | 14 | | 0.922828 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.028455 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | -0.051687 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.056625 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.047928 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.040680 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | -0.054636 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.198103 Printed all double excitations greater than 0.027481 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= 0.257013 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161294 4.389042 2 0.257011 6.993633 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 -7.779001977689788 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3354 % Double Excitation Contribution (+/-): 0.0064 % / 1.6582 % ||T1||/||T2|| : 7.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.750924 | | 3 1 | 2 2 | 13 | | 0.567156 | | 3 1 | 3 2 | 14 | | 0.266048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025804 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9936 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9528 % Double Excitation Contribution (+/-): 0.0048 % / 2.0424 % ||T1||/||T2|| : 6.9172 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 | | -0.633642 | | 3 1 | 2 2 | 13 | | 0.699440 | | 3 1 | 3 2 | 14 | | 0.204695 | | 3 1 | 4 2 | 15 | | -0.202370 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.036726 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | -0.046234 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | 0.038873 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | -0.040189 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.046033 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.037441 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.045507 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.038180 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.035255 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.043445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9952 Printed all single excitations greater than 0.197942 Printed all double excitations greater than 0.028616 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.161294 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.161293 4.389006 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 -7.874720269215191 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3890 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3354 % Double Excitation Contribution (+/-): 0.0064 % / 1.6582 % ||T1||/||T2|| : 7.6860 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.750924 | | 3 1 | 2 2 | 13 | | 0.567156 | | 3 1 | 3 2 | 14 | | 0.266048 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | -0.038655 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047579 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041267 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.038967 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | -0.048428 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.026377 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.031495 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029368 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.033897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9846 Printed all single excitations greater than 0.198328 Printed all double excitations greater than 0.025804 ******************************************************************************* -------------------------- 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= 0.704765 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3360432221 9.1442012280 2 0.5798475032 15.7784531920 3 0.7011343337 19.0788357375 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.699970063642176 @@ 4 2 -7.456165782577655 @@ 4 3 -7.334878952037021 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0365 % Double Excitation Contribution : 8.9635 % ||T1||/||T2|| : 3.1869 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 | | 0.950651 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.107999 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129193 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117290 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104784 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190826 Printed all double excitations greater than 0.059878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6485 % Double Excitation Contribution : 98.3515 % ||T1||/||T2|| : 0.1295 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 | | -0.038467 | | 4 1 | 3 2 | 7 | | -0.120805 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.368019 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373916 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.271608 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373916 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.324365 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.248448 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.271608 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.248448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8985 Printed all single excitations greater than 0.025679 Printed all double excitations greater than 0.198345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0788 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6857 % Double Excitation Contribution : 95.3143 % ||T1||/||T2|| : 0.2217 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 | | 0.072877 | | 4 1 | 3 2 | 7 | | 0.201291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.510537 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.489227 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.280358 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.280363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8385 Printed all single excitations greater than 0.043293 Printed all double excitations greater than 0.195258 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= 0.701134 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336043 9.144204 2 0.579851 15.778549 3 0.701138 19.078927 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 -7.334875581496906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1442 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0365 % Double Excitation Contribution : 8.9635 % ||T1||/||T2|| : 3.1869 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 | | 0.950651 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.107999 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129193 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117290 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104784 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190826 Printed all double excitations greater than 0.059878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6485 % Double Excitation Contribution : 98.3515 % ||T1||/||T2|| : 0.1295 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 | | -0.038467 | | 4 1 | 3 2 | 7 | | -0.120806 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.368018 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373916 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.271608 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373916 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.324366 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.248448 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.271608 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.248448 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8985 Printed all single excitations greater than 0.025679 Printed all double excitations greater than 0.198345 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0789 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.6857 % Double Excitation Contribution : 95.3143 % ||T1||/||T2|| : 0.2217 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 | | 0.072877 | | 4 1 | 3 2 | 7 | | 0.201291 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.510537 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.489227 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.280357 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.280362 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8385 Printed all single excitations greater than 0.043293 Printed all double excitations greater than 0.195258 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= 0.579851 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336046 9.144286 2 0.579964 15.781629 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= 0.579964 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336046 9.144286 2 0.579964 15.781626 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 -7.456049170306758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1443 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0366 % Double Excitation Contribution : 8.9634 % ||T1||/||T2|| : 3.1869 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 | | 0.950652 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.108002 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129195 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117292 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104785 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190826 Printed all double excitations greater than 0.059878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.7816 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 1.6491 % Double Excitation Contribution : 98.3509 % ||T1||/||T2|| : 0.1295 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 | | -0.038452 | | 4 1 | 3 2 | 7 | | -0.120832 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.367997 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.373894 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.271636 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.373894 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.324353 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.248459 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.271636 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.248459 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8985 Printed all single excitations greater than 0.025684 Printed all double excitations greater than 0.198344 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.336046 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.336053 9.144455 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 -7.699960735474194 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1445 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0436 % Double Excitation Contribution : 8.9564 % ||T1||/||T2|| : 3.1883 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 | | 0.950689 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | 0.107922 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.129126 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.117240 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.104750 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | 0.129935 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.190834 Printed all double excitations greater than 0.059854 ******************************************************************************* -------------------------- 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= 0.687930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3359107788 9.1405972622 2 0.5719540946 15.5636626178 3 0.6841186780 18.6158161930 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.700102506949114 @@ 4 2 -7.464059191180605 @@ 4 3 -7.351894607722479 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8735 % Double Excitation Contribution (+/-): 0.0043 % / 2.1222 % ||T1||/||T2|| : 6.7842 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 | | 0.985275 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5637 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0089 % / 99.9911 % ||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 | -0.369745 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378581 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.282756 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378581 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.339029 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.265337 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.282756 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.265337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 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 : 18.6158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6444 % Double Excitation Contribution (+/-): 0.0053 % / 99.3503 % ||T1||/||T2|| : 0.0805 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 | | -0.018428 | | 4 1 | 2 2 | 6 | | 0.056542 | | 4 1 | 3 2 | 7 | | 0.053902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.518026 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.344138 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.256709 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.518026 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.344138 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.256709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.016055 Printed all double excitations greater than 0.199355 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= 0.684119 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335911 9.140594 2 0.571958 15.563765 3 0.684122 18.615916 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.351890924861600 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8735 % Double Excitation Contribution (+/-): 0.0043 % / 2.1222 % ||T1||/||T2|| : 6.7842 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 | | 0.985275 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5638 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0089 % / 99.9911 % ||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 | -0.369745 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378581 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.282756 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378581 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.339029 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.265337 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.282756 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.265337 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 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 : 18.6159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6444 % Double Excitation Contribution (+/-): 0.0053 % / 99.3503 % ||T1||/||T2|| : 0.0805 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 | | -0.018428 | | 4 1 | 2 2 | 6 | | 0.056542 | | 4 1 | 3 2 | 7 | | 0.053902 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.518026 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.344138 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.256709 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.518026 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.344138 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.256709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9549 Printed all single excitations greater than 0.016055 Printed all double excitations greater than 0.199355 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= 0.571958 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335907 9.140507 2 0.572066 15.566698 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= 0.572066 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335907 9.140507 2 0.572066 15.566695 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 -7.463947748629639 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8735 % Double Excitation Contribution (+/-): 0.0043 % / 2.1222 % ||T1||/||T2|| : 6.7842 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 | | 0.985275 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029165 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0089 % / 99.9911 % ||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 | -0.369728 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.378561 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.282785 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.378561 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.339016 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | -0.265351 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.282785 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | -0.265351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9160 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= 0.335907 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.335901 9.140338 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 -7.700112019305053 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.1403 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8735 % Double Excitation Contribution (+/-): 0.0043 % / 2.1222 % ||T1||/||T2|| : 6.7842 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 | | 0.985275 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.054928 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.065992 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.059001 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.053709 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | -0.067187 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.197862 Printed all double excitations greater than 0.029165 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.9820404064 Total MP2 energy: -8.0253127421 Total CC2 energy: -8.0254369211 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1484226 | 4.03878 | 32574.986 | 96.07 | | ^1A1 | 2 | 0.2448246 | 6.66202 | 53732.789 | 96.44 | | ^1A1 | 3 | 0.2646360 | 7.20111 | 58080.898 | 95.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1302220 | 3.54352 | 28580.422 | 99.48 | | ^3A1 | 2 | 0.2203375 | 5.99569 | 48358.498 | 99.32 | | ^3A1 | 3 | 0.2629367 | 7.15487 | 57707.934 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1846973 | 5.02587 | 40536.362 | 95.45 | | ^1B1 | 2 | 0.2700057 | 7.34723 | 59259.395 | 95.65 | | ^1B1 | 3 | 0.3486411 | 9.48701 | 76517.876 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1666136 | 4.53379 | 36567.459 | 99.43 | | ^3B1 | 2 | 0.2620478 | 7.13068 | 57512.834 | 99.01 | | ^3B1 | 3 | 0.3262266 | 8.87708 | 71598.467 | 99.26 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1846973 | 5.02587 | 40536.362 | 95.45 | | ^1B2 | 2 | 0.2700057 | 7.34723 | 59259.395 | 95.65 | | ^1B2 | 3 | 0.3486411 | 9.48701 | 76517.876 | 96.19 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1666136 | 4.53379 | 36567.459 | 99.43 | | ^3B2 | 2 | 0.2620478 | 7.13068 | 57512.834 | 99.01 | | ^3B2 | 3 | 0.3262266 | 8.87708 | 71598.467 | 99.26 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3436119 | 9.35016 | 75414.094 | 95.52 | | ^1A2 | 2 | 0.6911372 | 18.80680 | 151687.070 | 0.07 | | ^1A2 | 3 | 0.7762829 | 21.12373 | 170374.394 | 25.56 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3442128 | 9.36651 | 75545.974 | 99.21 | | ^3A2 | 2 | 0.6909025 | 18.80041 | 151635.563 | 0.00 | | ^3A2 | 3 | 0.7788869 | 21.19459 | 170945.924 | 24.50 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8770143636 2 ^1A1 -7.7806123187 3 ^1A1 -7.7608008743 1 ^3A1 -7.8952149356 2 ^3A1 -7.8050993886 3 ^3A1 -7.7625002253 1 ^1B1 -7.8407396663 2 ^1B1 -7.7554312475 3 ^1B1 -7.6767958231 1 ^3B1 -7.8588233156 2 ^3B1 -7.7633891641 3 ^3B1 -7.6992102980 1 ^1B2 -7.8407396663 2 ^1B2 -7.7554312475 3 ^1B2 -7.6767958231 1 ^3B2 -7.8588233156 2 ^3B2 -7.7633891641 3 ^3B2 -7.6992102980 1 ^1A2 -7.6818250235 2 ^1A2 -7.3342997699 3 ^1A2 -7.2491540572 1 ^3A2 -7.6812241336 2 ^3A2 -7.3345344521 3 ^3A2 -7.2465499729 Total SCF energy: -7.9820404064 Total RSTAR energy: -8.0254369211 Total CCSD energy: -8.0359194039 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1400970 | 3.81223 | 30747.738 | 91.29 | | ^1A1 | 2 | 0.2372698 | 6.45644 | 52074.707 | 92.09 | | ^1A1 | 3 | 0.2591097 | 7.05073 | 56867.998 | 92.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1271307 | 3.45940 | 27901.956 | 98.74 | | ^3A1 | 2 | 0.2172125 | 5.91065 | 47672.624 | 98.48 | | ^3A1 | 3 | 0.2574749 | 7.00625 | 56509.208 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1765939 | 4.80537 | 38757.890 | 90.86 | | ^1B1 | 2 | 0.2637460 | 7.17689 | 57885.545 | 91.59 | | ^1B1 | 3 | 0.3398368 | 9.24743 | 74585.559 | 91.38 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1613423 | 4.39035 | 35410.549 | 98.36 | | ^3B1 | 2 | 0.2570465 | 6.99459 | 56415.174 | 97.98 | | ^3B1 | 3 | 0.3202018 | 8.71313 | 70276.166 | 98.14 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1765939 | 4.80537 | 38757.890 | 90.86 | | ^1B2 | 2 | 0.2637460 | 7.17689 | 57885.545 | 91.59 | | ^1B2 | 3 | 0.3398368 | 9.24743 | 74585.559 | 91.38 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1613423 | 4.39035 | 35410.549 | 98.36 | | ^3B2 | 2 | 0.2570465 | 6.99459 | 56415.174 | 97.98 | | ^3B2 | 3 | 0.3202018 | 8.71313 | 70276.166 | 98.14 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3360964 | 9.14565 | 73764.630 | 91.14 | | ^1A2 | 2 | 0.5836590 | 15.88217 | 128098.337 | 1.72 | | ^1A2 | 3 | 0.7047649 | 19.17763 | 154678.016 | 5.11 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3359256 | 9.14100 | 73727.150 | 97.90 | | ^3A2 | 2 | 0.5758799 | 15.67049 | 126391.024 | 0.00 | | ^3A2 | 3 | 0.6879303 | 18.71954 | 150983.253 | 0.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8958224022 2 ^1A1 -7.7986495807 3 ^1A1 -7.7768097381 1 ^3A1 -7.9087887386 2 ^3A1 -7.8187069455 3 ^3A1 -7.7784445040 1 ^1B1 -7.8593254617 2 ^1B1 -7.7721734537 3 ^1B1 -7.6960825886 1 ^3B1 -7.8745770713 2 ^3B1 -7.7788729539 3 ^3B1 -7.7157176268 1 ^1B2 -7.8593254617 2 ^1B2 -7.7721734537 3 ^1B2 -7.6960825886 1 ^3B2 -7.8745770713 2 ^3B2 -7.7788729539 3 ^3B2 -7.7157176268 1 ^1A2 -7.6998230171 2 ^1A2 -7.4522604291 3 ^1A2 -7.3311545003 1 ^3A2 -7.6999937893 2 ^3A2 -7.4600395207 3 ^3A2 -7.3479890773 Total SCF energy: -7.9820404064 Total RSTAR energy: -8.0359194039 Total CC3 energy: -8.0360132858 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1398541 | 3.80562 | 30694.422 | 91.13 | | ^1A1 | 2 | 0.2372509 | 6.45593 | 52070.552 | 92.02 | | ^1A1 | 3 | 0.2590179 | 7.04824 | 56847.858 | 92.02 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1271098 | 3.45883 | 27897.371 | 98.72 | | ^3A1 | 2 | 0.2172355 | 5.91128 | 47677.674 | 98.47 | | ^3A1 | 3 | 0.2574224 | 7.00482 | 56497.690 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1764779 | 4.80221 | 38732.415 | 90.75 | | ^1B1 | 2 | 0.2636679 | 7.17477 | 57868.419 | 91.49 | | ^1B1 | 3 | 0.3398077 | 9.24664 | 74579.167 | 91.30 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1612930 | 4.38901 | 35399.725 | 98.34 | | ^3B1 | 2 | 0.2570113 | 6.99363 | 56407.462 | 97.95 | | ^3B1 | 3 | 0.3201822 | 8.71260 | 70271.862 | 98.11 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1764779 | 4.80221 | 38732.415 | 90.75 | | ^1B2 | 2 | 0.2636679 | 7.17477 | 57868.419 | 91.49 | | ^1B2 | 3 | 0.3398077 | 9.24664 | 74579.167 | 91.30 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1612930 | 4.38901 | 35399.725 | 98.34 | | ^3B2 | 2 | 0.2570113 | 6.99363 | 56407.462 | 97.95 | | ^3B2 | 3 | 0.3201822 | 8.71260 | 70271.862 | 98.11 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3360526 | 9.14446 | 73755.009 | 91.04 | | ^1A2 | 2 | 0.5799641 | 15.78163 | 127287.409 | 1.65 | | ^1A2 | 3 | 0.7011377 | 19.07893 | 153881.938 | 4.69 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3359013 | 9.14034 | 73721.806 | 97.87 | | ^3A2 | 2 | 0.5720655 | 15.56670 | 125553.872 | 0.00 | | ^3A2 | 3 | 0.6841224 | 18.61592 | 150147.502 | 0.64 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.8961592082 2 ^1A1 -7.7987623915 3 ^1A1 -7.7769953858 1 ^3A1 -7.9089035101 2 ^3A1 -7.8187778168 3 ^3A1 -7.7785908645 1 ^1B1 -7.8595354144 2 ^1B1 -7.7723453667 3 ^1B1 -7.6962055937 1 ^3B1 -7.8747202692 2 ^3B1 -7.7790019777 3 ^3B1 -7.7158311206 1 ^1B2 -7.8595354144 2 ^1B2 -7.7723453667 3 ^1B2 -7.6962055937 1 ^3B2 -7.8747202692 2 ^3B2 -7.7790019777 3 ^3B2 -7.7158311206 1 ^1A2 -7.6999607355 2 ^1A2 -7.4560491703 3 ^1A2 -7.3348755815 1 ^3A2 -7.7001120193 2 ^3A2 -7.4639477486 3 ^3A2 -7.3518909249 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 618.321 104.125 Date and time (Linux) : Wed Oct 9 17:25:56 2019 Host name : nazare064.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 19 seconds Total wall time used in DALTON: 1 minute 44 seconds Date and time (Linux) : Wed Oct 9 17:25:56 2019 Host name : nazare064.cluster