************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:22:14 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 -0.21352677 Isotope 1 1 : 0.00000000 0.00000000 1.48647323 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 -0.2135267696 H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4864732304 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 H z 6 Symmetry B1 ( 2) 3 Li x 1 4 H x 4 Symmetry B2 ( 3) 5 Li y 2 6 H y 5 Interatomic separations (in Angstrom): -------------------------------------- Li H ------ ------ Li : 0.000000 H : 0.899601 0.000000 Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) between atoms 2 and 1, "H " and "Li ". Min HX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: H Li 0.899601 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 0.713171 0.000000 1.000000 0.000000 IC 0.713171 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 708636.94 MHz ( 23.637584 cm-1) @ Nuclear repulsion energy : 1.764705882353 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 24 11 11 4 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li s 4 5 Li pz 7 6 Li pz 10 7 Li pz 13 8 Li dxx 14 9 Li dyy 17 10 Li dzz 19 11 Li dxx 20 12 Li dyy 23 13 Li dzz 25 14 Li fxxz 28 15 Li fyyz 33 16 Li fzzz 35 17 H s 36 18 H s 37 19 H s 38 20 H pz 41 21 H pz 44 22 H dxx 45 23 H dyy 48 24 H dzz 50 Symmetry B1 ( 2) 25 Li px 5 26 Li px 8 27 Li px 11 28 Li dxz 16 29 Li dxz 22 30 Li fxxx 26 31 Li fxyy 29 32 Li fxzz 31 33 H px 39 34 H px 42 35 H dxz 47 Symmetry B2 ( 3) 36 Li py 6 37 Li py 9 38 Li py 12 39 Li dyz 18 40 Li dyz 24 41 Li fxxy 27 42 Li fyyy 32 43 Li fyzz 34 44 H py 40 45 H py 43 46 H dyz 49 Symmetry A2 ( 4) 47 Li dxy 15 48 Li dxy 21 49 Li fxyz 30 50 H dxy 46 Symmetries of electric field: B1 (2) B2 (3) A1 (1) Symmetries of magnetic field: B2 (3) B1 (2) A2 (4) .---------------------------------------. | Starting in Integral Section (HERMIT) | `---------------------------------------' *************************************************************************************** ****************** Output from **INTEGRALS input processing (HERMIT) ****************** *************************************************************************************** ************************************************************************* ****************** Output from HERMIT input processing ****************** ************************************************************************* Default print level: 1 * Nuclear model: Point charge Calculation of one- and two-electron Hamiltonian integrals. The following one-electron property integrals are calculated as requested: - overlap integrals - dipole length integrals - Geometrical derivatives of overlap integrals - Geometrical derivatives of one-electron Hamiltonian integrals Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000 Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000 Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000 Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000 ************************************************************************ ************************** Output from HERINT ************************** ************************************************************************ Nuclear contribution to dipole moments -------------------------------------- au Debye C m (/(10**-30) z 0.84589292 2.15004521 7.17177885 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 0.27 seconds Total CPU time used in HERMIT: 0.29 seconds Total wall time used in HERMIT: 0.06 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 3 3 3 3 NCCEXCI for triplet: 3 3 3 3 *** Output from Huckel module : Using EWMO model: T Using EHT model: F Number of Huckel orbitals each symmetry: 4 1 1 0 EWMO - Energy Weighted Maximum Overlap - is a Huckel type method, which normally is better than Extended Huckel Theory. Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973) Huckel EWMO eigenvalues for symmetry : 1 -2.536302 -0.541237 -0.158663 -0.067799 Huckel EWMO eigenvalues for symmetry : 2 -0.130000 Huckel EWMO eigenvalues for symmetry : 3 -0.130000 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:22:14 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -7.78868084418 8.88D-01 -7.79D+00 2 0 0 0 Virial theorem: -V/T = 1.890449 @ MULPOP Li 0.53; H -0.53; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -7.82356447283 1.75D-01 -3.49D-02 2 0 0 0 Virial theorem: -V/T = 1.921076 @ MULPOP Li -0.02; H 0.02; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -7.82799748157 5.05D-02 -4.43D-03 2 0 0 0 Virial theorem: -V/T = 1.924714 @ MULPOP Li -0.15; H 0.15; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -7.82892427957 1.62D-02 -9.27D-04 2 0 0 0 Virial theorem: -V/T = 1.925755 @ MULPOP Li -0.16; H 0.16; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -7.82908378224 3.38D-03 -1.60D-04 2 0 0 0 Virial theorem: -V/T = 1.926061 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 6 -7.82909202456 4.80D-04 -8.24D-06 2 0 0 0 Virial theorem: -V/T = 1.926117 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 7 -7.82909215512 3.68D-05 -1.31D-07 2 0 0 0 Virial theorem: -V/T = 1.926129 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 8 -7.82909215553 3.01D-06 -4.14D-10 2 0 0 0 Virial theorem: -V/T = 1.926129 @ MULPOP Li -0.15; H 0.15; ----------------------------------------------------------------------------- @ 9 -7.82909215554 5.58D-07 -2.70D-12 2 0 0 0 @ *** DIIS converged in 9 iterations ! @ Converged SCF energy, gradient: -7.829092155536 5.58D-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 -2.44577454 -0.31870386 0.00678897 0.06421298 0.10864752 0.20995083 0.23611363 0.24758705 0.38521171 0.54826297 0.64654085 0.73653363 0.77203170 0.78780398 1.06657163 1.33517776 1.62704821 2.00189059 2.71498419 3.75850955 4.54532912 4.79015315 2 B1 0.03728830 0.12824506 0.23758324 0.37571528 0.71713204 0.73791641 0.76880149 0.94925671 1.68722755 3.77087814 4.68257699 3 B2 0.03728830 0.12824506 0.23758324 0.37571528 0.71713204 0.73791641 0.76880149 0.94925671 1.68722755 3.77087814 4.68257699 4 A2 0.23611363 0.73653363 0.78780398 3.75850955 E(LUMO) : 0.00678897 au (symmetry 1) - E(HOMO) : -0.31870386 au (symmetry 1) ------------------------------------------ gap : 0.32549283 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.173 0.022 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -7.829092155536 @ Nuclear repulsion: 1.764705882353 @ Electronic energy: -9.593798037889 @ Final gradient norm: 0.000000558072 Date and time (Linux) : Wed Oct 9 17:22:14 2019 Host name : nazare076.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 0.9900 0.0045 -0.0328 -0.0033 0.0790 -0.0688 0.0000 2 Li :s -0.0137 1.2945 0.0502 -0.0499 1.0363 -0.4992 0.0000 3 Li :s -0.0245 -0.2039 -0.1531 -2.3044 0.7049 0.7204 0.0000 4 Li :s 0.0063 -0.5852 1.1894 1.0363 -2.9498 0.8396 -0.0000 5 Li :pz -0.0811 1.3705 -0.3055 -0.6348 -1.1818 0.2328 0.0000 6 Li :pz 0.0415 -0.5915 0.1412 -1.3022 -0.1632 -0.4574 -0.0000 7 Li :pz 0.0315 -0.5292 -0.4331 1.6841 0.8964 0.2647 -0.0000 8 Li :dxx 0.0048 -0.0239 0.0200 -0.0238 0.0039 0.2174 0.1260 9 Li :dyy 0.0048 -0.0239 0.0200 -0.0238 0.0039 0.2174 -0.1260 10 Li :dzz 0.0022 0.0277 0.0178 0.0092 -0.0784 -0.0133 -0.0000 11 Li :dxx 0.0029 -0.0338 -0.0952 0.0829 0.3155 -0.4455 -0.5846 12 Li :dyy 0.0029 -0.0338 -0.0952 0.0829 0.3155 -0.4455 0.5846 13 Li :dzz 0.0038 -0.0173 -0.0228 -0.2934 0.4692 0.7040 -0.0000 14 Li :fxxz 0.0022 -0.0094 0.0012 -0.0203 0.0342 0.1369 0.0244 15 Li :fyyz 0.0022 -0.0094 0.0012 -0.0203 0.0342 0.1369 -0.0244 16 Li :fzzz 0.0015 0.0026 0.0034 -0.0395 0.0273 0.1287 -0.0000 17 H :s 0.0866 0.9098 -0.1245 -0.0732 -0.0904 0.2879 0.0000 18 H :s -0.0192 -0.2511 -0.0003 -0.2974 0.3833 0.2664 -0.0000 19 H :s -0.0352 -0.2666 -0.2189 2.4075 -0.0430 -2.1727 0.0000 21 H :pz -0.0032 -0.0195 0.0110 0.0344 -0.0986 -0.1603 0.0000 22 H :dxx -0.0010 0.0048 0.0009 0.0100 -0.0075 0.0083 -0.0044 23 H :dyy -0.0010 0.0048 0.0009 0.0100 -0.0075 0.0083 0.0044 24 H :dzz 0.0007 0.0090 -0.0019 0.0096 0.0012 0.0156 0.0000 Orbital 8 9 10 11 12 1 Li :s -0.0693 0.1609 0.1981 -0.0528 -0.0000 2 Li :s -0.4640 -0.3444 0.7259 -0.1152 -0.0000 3 Li :s 8.6720 -0.0825 -13.9923 -3.8611 -0.0000 4 Li :s -0.4637 -1.9810 -0.3325 0.4162 0.0000 5 Li :pz -0.0415 -0.8229 -4.8145 -2.9626 -0.0000 6 Li :pz 4.5265 0.1214 -1.3694 -0.1097 0.0000 7 Li :pz -1.0846 0.4611 2.2931 1.4952 0.0000 8 Li :dxx 0.1409 0.0024 -0.3935 0.5819 -0.6116 9 Li :dyy 0.1409 0.0024 -0.3935 0.5819 0.6116 10 Li :dzz -0.0239 -0.3263 0.0180 -0.3463 -0.0000 11 Li :dxx -0.4435 0.7641 0.8704 -0.1142 0.3919 12 Li :dyy -0.4435 0.7641 0.8704 -0.1142 -0.3919 13 Li :dzz 1.0774 1.0451 -1.1054 0.2486 -0.0000 14 Li :fxxz 0.1342 0.1423 -0.5350 0.0818 0.2736 15 Li :fyyz 0.1342 0.1423 -0.5350 0.0818 -0.2736 16 Li :fzzz 0.1678 0.1133 -0.4603 0.1928 -0.0000 17 H :s -0.7532 -0.4191 0.3714 -0.1158 0.0000 18 H :s 1.3089 1.1794 -2.1753 -0.3626 0.0000 19 H :s -9.6521 -0.8865 17.1069 3.3265 0.0000 20 H :pz 0.0099 0.0116 0.0047 0.0236 -0.0000 21 H :pz -0.0735 -0.2395 0.1923 -0.3884 -0.0000 22 H :dxx -0.0356 -0.0241 0.0436 0.0436 -0.0028 23 H :dyy -0.0356 -0.0241 0.0436 0.0436 0.0028 24 H :dzz -0.0431 -0.0057 0.0605 0.0628 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px 0.3811 -0.3697 -0.1634 -3.5408 -2.0054 0.8625 0.0000 2 Li :px -0.5165 -1.5739 0.2746 4.0185 1.1487 -0.4412 -0.0000 3 Li :px 1.0103 1.2635 -0.0082 0.5991 0.7441 -0.3350 -0.0000 4 Li :dxz 0.0307 -0.0317 -0.3973 0.0986 -1.7259 -0.3029 -0.0000 5 Li :dxz -0.0938 0.1944 1.1896 0.0112 0.9014 0.3501 0.0000 6 Li :fxxx 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 -0.2041 7 Li :fxyy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 0.6124 8 Li :fxzz 0.0217 0.0494 -0.0857 -0.2019 -0.3356 0.6540 0.0000 9 H :px 0.0033 -0.0041 -0.0079 -0.0112 -0.0642 0.0308 0.0000 10 H :px -0.0105 0.0062 0.1975 -0.0306 0.5718 -0.3789 -0.0000 11 H :dxz -0.0002 -0.0026 -0.0119 0.0089 -0.0155 -0.0044 0.0000 Orbital 8 9 10 1 Li :px -5.3480 8.7121 2.7331 2 Li :px 1.3005 -4.7272 -1.1305 3 Li :px 2.4790 -3.2983 -1.1322 4 Li :dxz 0.1681 1.8964 0.1314 5 Li :dxz -0.0373 -0.4676 -0.1268 6 Li :fxxx 0.4226 -0.2038 -0.1129 7 Li :fxyy 0.4226 -0.2038 -0.1129 8 Li :fxzz 0.4648 0.4306 -0.1968 9 H :px 0.0162 0.1300 -0.4310 10 H :px -0.1914 -2.8204 0.1126 11 H :dxz -0.0166 0.0423 1.0266 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py 0.3811 -0.3697 -0.1634 -3.5408 -2.0054 0.8625 0.0000 2 Li :py -0.5165 -1.5739 0.2746 4.0185 1.1487 -0.4412 -0.0000 3 Li :py 1.0103 1.2635 -0.0082 0.5991 0.7441 -0.3350 0.0000 4 Li :dyz 0.0307 -0.0317 -0.3973 0.0986 -1.7259 -0.3029 -0.0000 5 Li :dyz -0.0938 0.1944 1.1896 0.0112 0.9014 0.3501 0.0000 6 Li :fxxy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 0.6124 7 Li :fyyy 0.0156 0.0594 0.0222 -0.1968 0.0998 -0.1704 -0.2041 8 Li :fyzz 0.0217 0.0494 -0.0857 -0.2019 -0.3356 0.6540 0.0000 9 H :py 0.0033 -0.0041 -0.0079 -0.0112 -0.0642 0.0308 0.0000 10 H :py -0.0105 0.0062 0.1975 -0.0306 0.5718 -0.3789 -0.0000 11 H :dyz -0.0002 -0.0026 -0.0119 0.0089 -0.0155 -0.0044 0.0000 Orbital 8 9 10 1 Li :py -5.3480 8.7121 2.7331 2 Li :py 1.3005 -4.7272 -1.1305 3 Li :py 2.4790 -3.2983 -1.1322 4 Li :dyz 0.1681 1.8964 0.1314 5 Li :dyz -0.0373 -0.4676 -0.1268 6 Li :fxxy 0.4226 -0.2038 -0.1129 7 Li :fyyy 0.4226 -0.2038 -0.1129 8 Li :fyzz 0.4648 0.4306 -0.1968 9 H :py 0.0162 0.1300 -0.4310 10 H :py -0.1914 -2.8204 0.1126 11 H :dyz -0.0166 0.0423 1.0266 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 1 Li :dxy -0.2521 -1.2233 -0.7949 -0.2991 2 Li :dxy 1.1692 0.7839 0.4511 0.1335 3 Li :fxyz -0.0488 0.5472 -0.8438 -0.2216 4 H :dxy 0.0089 -0.0056 0.0325 1.0560 Total CPU time used in SIRIUS : 0.23 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:22:14 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster MP2 energy : -7.8774966191998983 Iter. 1: Coupled cluster CC2 energy : -7.8774942076727994 Iter. 2: Coupled cluster CC2 energy : -7.8776204120856539 Iter. 3: Coupled cluster CC2 energy : -7.8776228385231208 Iter. 4: Coupled cluster CC2 energy : -7.8776208729855330 Iter. 5: Coupled cluster CC2 energy : -7.8776210675230018 Iter. 6: Coupled cluster CC2 energy : -7.8776210809933778 Iter. 7: Coupled cluster CC2 energy : -7.8776210597292877 Iter. 8: Coupled cluster CC2 energy : -7.8776210618256917 CC2 energy converged to within 0.10D-07 is -7.877621061826 Final 2-norm of the CC vector function: 3.67860336D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8290921555 Total MP2 energy: -7.8774966192 Total CC2 energy: -7.8776210618 +--------------------------------------------+ ! 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 0.1438522405 3.9144185862 2 0.2456331542 6.6840181334 3 0.2654153256 7.2223184009 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.733768821309042 @@ 1 2 -7.631987907632830 @@ 1 3 -7.612205736195843 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9144 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5979 % Double Excitation Contribution : 3.4021 % ||T1||/||T2|| : 5.3285 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 | | 0.871223 | | 1 1 | 2 2 | 24 | | 0.214517 | | 1 1 | 3 2 | 25 | | 0.367887 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.066233 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.087659 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.069436 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.066493 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.057342 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9823 Printed all single excitations greater than 0.196568 Printed all double excitations greater than 0.036890 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9909 % Double Excitation Contribution : 4.0091 % ||T1||/||T2|| : 4.8932 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 | | 0.911046 | | 1 1 | 3 2 | 25 | | -0.307553 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.053670 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.094438 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | 0.047280 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.059064 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.100060 | | 1 1 1 1 | 7 2 2 2 | 29 24 | 430 | -0.041401 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.056834 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.195950 Printed all double excitations greater than 0.040046 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8720 % Double Excitation Contribution : 4.1280 % ||T1||/||T2|| : 4.8192 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 | | -0.431526 | | 1 1 | 2 2 | 24 | | 0.223310 | | 1 1 | 3 2 | 25 | | 0.824078 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | 0.047570 | | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.075232 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.048426 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.076153 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.064516 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.072987 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.058897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.195828 Printed all double excitations greater than 0.040635 -------------------------- 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 0.1248449699 3.3972044434 2 0.2218374855 6.0365050492 3 0.2650671229 7.2128433239 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.752776091897234 @@ 1 2 -7.655783576360042 @@ 1 3 -7.612553938881235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3972 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4994 % Double Excitation Contribution (+/-): 0.0101 % / 0.4904 % ||T1||/||T2|| : 14.0989 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 | | 0.824966 | | 1 1 | 2 2 | 24 | | 0.357486 | | 1 1 | 3 2 | 25 | | 0.306940 | | 1 1 | 4 2 | 26 | | -0.201258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.023811 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.026764 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.028684 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.015265 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.028024 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.199499 Printed all double excitations greater than 0.014150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2593 % Double Excitation Contribution (+/-): 0.0056 % / 0.7351 % ||T1||/||T2|| : 11.5763 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 | | -0.302911 | | 1 1 | 2 2 | 24 | | 0.786201 | | 1 1 | 3 2 | 25 | | -0.368426 | | 1 1 | 6 2 | 28 | | 0.326467 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.045285 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.017374 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.020947 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.022735 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.030161 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.026127 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.199258 Printed all double excitations greater than 0.017213 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2128 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9515 % Double Excitation Contribution (+/-): 0.0085 % / 1.0400 % ||T1||/||T2|| : 9.7145 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 | | -0.450470 | | 1 1 | 3 2 | 25 | | 0.836819 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.038847 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.027782 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.024563 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.030035 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.039641 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.032091 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.035641 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.028841 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9548 Printed all single excitations greater than 0.198949 Printed all double excitations greater than 0.020480 ******************************************************************************* -------------------------- 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 0.1853268080 5.0429989767 2 0.2721530259 7.4056605521 3 0.3519801771 9.5778678342 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.692294253831370 @@ 2 2 -7.605468035908197 @@ 2 3 -7.525640884693611 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6815 % Double Excitation Contribution : 4.3185 % ||T1||/||T2|| : 4.7071 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 | | 0.790691 | | 2 1 | 2 2 | 13 | | -0.547707 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070667 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080493 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068201 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.072657 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.056883 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046843 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044317 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6446 % Double Excitation Contribution : 4.3554 % ||T1||/||T2|| : 4.6862 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 | | 0.567203 | | 2 1 | 2 2 | 13 | | 0.762917 | | 2 1 | 4 2 | 15 | | 0.218704 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.054909 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.074608 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.043191 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.066378 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058663 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.066024 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.063253 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.064635 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.057704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0271 % Double Excitation Contribution : 3.9729 % ||T1||/||T2|| : 4.9164 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 | | 0.966474 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059837 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084701 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064874 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098667 | | 2 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.045702 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039864 ******************************************************************************* -------------------------- 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 0.1606011161 4.3701786734 2 0.2617962378 7.1238380115 3 0.3351493414 9.1198774953 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.717019945775225 @@ 2 2 -7.615824824024275 @@ 2 3 -7.542471720471297 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4779 % Double Excitation Contribution (+/-): 0.0074 % / 0.5148 % ||T1||/||T2|| : 13.8030 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 | | 0.681714 | | 2 1 | 2 2 | 13 | | -0.635294 | | 2 1 | 3 2 | 14 | | 0.260771 | | 2 1 | 4 2 | 15 | | -0.219513 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020068 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.026742 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020899 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.027303 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.021329 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016164 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017292 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9409 % Double Excitation Contribution (+/-): 0.0069 % / 1.0522 % ||T1||/||T2|| : 9.6654 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 | | 0.717090 | | 2 1 | 2 2 | 13 | | 0.612866 | | 2 1 | 4 2 | 15 | | 0.241318 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033107 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041990 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031690 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041492 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028011 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021977 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027600 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.024145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2182 % Double Excitation Contribution (+/-): 0.0074 % / 0.7744 % ||T1||/||T2|| : 11.2657 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 | | 0.337523 | | 2 1 | 3 2 | 14 | | 0.924033 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019364 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020091 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031813 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035484 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029537 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032466 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017683 ******************************************************************************* -------------------------- 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 0.1853268080 5.0429989767 2 0.2721530259 7.4056605521 3 0.3519801771 9.5778678342 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.692294253831369 @@ 3 2 -7.605468035908201 @@ 3 3 -7.525640884693613 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6815 % Double Excitation Contribution : 4.3185 % ||T1||/||T2|| : 4.7071 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 | | 0.790691 | | 3 1 | 2 2 | 13 | | -0.547707 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.070667 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.080493 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.068201 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.072657 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.056883 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.046843 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.044317 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.050405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.195634 Printed all double excitations greater than 0.041562 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6446 % Double Excitation Contribution : 4.3554 % ||T1||/||T2|| : 4.6862 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 | | 0.567203 | | 3 1 | 2 2 | 13 | | 0.762917 | | 3 1 | 4 2 | 15 | | 0.218704 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.054909 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.074608 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.043191 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.066378 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.058663 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.066024 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.063253 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.064635 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.057704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.195596 Printed all double excitations greater than 0.041739 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0271 % Double Excitation Contribution : 3.9729 % ||T1||/||T2|| : 4.9164 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 | | 0.966474 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.059837 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.084701 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.064874 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.098667 | | 3 1 1 1 | 7 6 1 2 | 7 28 | 601 | -0.045702 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.065333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9824 Printed all single excitations greater than 0.195987 Printed all double excitations greater than 0.039864 ******************************************************************************* -------------------------- 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 0.1606011161 4.3701786734 2 0.2617962378 7.1238380115 3 0.3351493414 9.1198774953 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.717019945775223 @@ 3 2 -7.615824824024280 @@ 3 3 -7.542471720471298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3702 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4779 % Double Excitation Contribution (+/-): 0.0074 % / 0.5148 % ||T1||/||T2|| : 13.8030 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 | | 0.681714 | | 3 1 | 2 2 | 13 | | -0.635294 | | 3 1 | 3 2 | 14 | | 0.260771 | | 3 1 | 4 2 | 15 | | -0.219513 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.020068 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.026742 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.020899 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.027303 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.021329 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.016164 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.017292 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.016387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199477 Printed all double excitations greater than 0.014452 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9409 % Double Excitation Contribution (+/-): 0.0069 % / 1.0522 % ||T1||/||T2|| : 9.6654 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 | | 0.717090 | | 3 1 | 2 2 | 13 | | 0.612866 | | 3 1 | 4 2 | 15 | | 0.241318 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.033107 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.041990 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.031690 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.041492 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.028011 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.021977 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.027600 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.024145 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.198938 Printed all double excitations greater than 0.020582 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1199 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2182 % Double Excitation Contribution (+/-): 0.0074 % / 0.7744 % ||T1||/||T2|| : 11.2657 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 | | 0.337523 | | 3 1 | 3 2 | 14 | | 0.924033 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.019364 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.020091 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.031813 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.035484 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.029537 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.032466 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.028709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9867 Printed all single excitations greater than 0.199217 Printed all double excitations greater than 0.017683 ******************************************************************************* -------------------------- 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.284 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3464400477 9.4271132443 2 0.7121706780 19.3791499419 3 0.7778382113 21.1660544200 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.531181014104242 @@ 4 2 -7.165450383832382 @@ 4 3 -7.099782850559537 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4271 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5382 % Double Excitation Contribution : 4.4618 % ||T1||/||T2|| : 4.6274 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 | | 0.973584 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.077582 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.089670 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.082935 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.084732 | | 4 1 1 1 | 1 4 2 2 | 5 26 | 689 | -0.042568 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.067034 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195487 Printed all double excitations greater than 0.042246 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0538 % Double Excitation Contribution : 99.9462 % ||T1||/||T2|| : 0.0232 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 | | 0.022268 | | 4 1 | 3 2 | 7 | | 0.005878 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | 0.999668 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004641 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8494 % Double Excitation Contribution : 13.1506 % ||T1||/||T2|| : 2.5699 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 | | 0.714439 | | 4 1 | 3 2 | 7 | | 0.592027 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | -0.178350 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | -0.178356 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.121248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.186386 Printed all double excitations greater than 0.072528 ******************************************************************************* -------------------------- 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 0.3469332010 9.4405326274 2 0.7119843171 19.3740788050 3 0.7765151422 21.1300518783 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.530687860833832 @@ 4 2 -7.165636744692282 @@ 4 3 -7.101105919659288 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4405 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.1940 % Double Excitation Contribution (+/-): 0.0069 % / 0.7990 % ||T1||/||T2|| : 11.0939 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 | | 0.990874 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.032470 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.040462 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.033581 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.040824 | | 4 1 1 1 | 1 4 2 2 | 5 26 | (-) 689 | 0.018014 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.033417 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9944 Printed all single excitations greater than 0.199192 Printed all double excitations greater than 0.017955 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3741 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 : 21.1301 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0536 % Double Excitation Contribution (+/-): 0.0062 % / 0.9402 % ||T1||/||T2|| : 10.2307 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 | | -0.652627 | | 4 1 | 3 2 | 7 | | -0.746626 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.036480 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | -0.036484 | | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | -0.025816 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | -0.024316 | | 4 1 1 1 | 4 9 1 2 | 4 31 | (-) 728 | -0.020121 | | 4 1 1 1 | 2 9 2 2 | 6 31 | (-) 730 | 0.020720 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199051 Printed all double excitations greater than 0.019456 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.8776210618256917 Iter. 1: Coupled cluster CCSD energy : -7.8856258748055907 Iter. 2: Coupled cluster CCSD energy : -7.8888330618092120 Iter. 3: Coupled cluster CCSD energy : -7.8888597882611036 Iter. 4: Coupled cluster CCSD energy : -7.8888669467413459 Iter. 5: Coupled cluster CCSD energy : -7.8888755111835440 Iter. 6: Coupled cluster CCSD energy : -7.8888800863162629 Iter. 7: Coupled cluster CCSD energy : -7.8888816833866837 Iter. 8: Coupled cluster CCSD energy : -7.8888815266400591 Iter. 9: Coupled cluster CCSD energy : -7.8888814564284981 Iter. 10: Coupled cluster CCSD energy : -7.8888814043133664 Iter. 11: Coupled cluster CCSD energy : -7.8888813816789023 Iter. 12: Coupled cluster CCSD energy : -7.8888813948974432 Iter. 13: Coupled cluster CCSD energy : -7.8888814005314796 CCSD energy converged to within 0.10D-07 is -7.888881400531 Final 2-norm of the CC vector function: 1.51175758D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8290921555 Total RSTAR energy: -7.8776210618 Total CCSD energy: -7.8888814005 +--------------------------------------------+ ! 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 0.1364361956 3.7126177385 2 0.2383108861 6.4847690833 3 0.2607938717 7.0965622425 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.752445204934886 @@ 1 2 -7.650570514422919 @@ 1 3 -7.628087528827829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7126 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9841 % Double Excitation Contribution : 8.0159 % ||T1||/||T2|| : 3.3875 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 | | 0.846530 | | 1 1 | 2 2 | 24 | | 0.218502 | | 1 1 | 3 2 | 25 | | 0.359818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.085534 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.122807 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.104216 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.114488 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.102501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9750 Printed all single excitations greater than 0.191817 Printed all double excitations greater than 0.056625 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6064 % Double Excitation Contribution : 8.3936 % ||T1||/||T2|| : 3.3036 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 | | 0.878166 | | 1 1 | 3 2 | 25 | | -0.325403 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.077746 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.113343 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.089964 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.153002 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.103665 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.191423 Printed all double excitations greater than 0.057943 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0966 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3096 % Double Excitation Contribution : 7.6904 % ||T1||/||T2|| : 3.4646 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 | | -0.432601 | | 1 1 | 2 2 | 24 | | 0.239525 | | 1 1 | 3 2 | 25 | | 0.796998 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.079752 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.067406 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.097900 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.087877 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.108429 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.097761 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9640 Printed all single excitations greater than 0.192156 Printed all double excitations greater than 0.055463 -------------------------- 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 0.1230256801 3.3476990500 2 0.2185293709 5.9464866725 3 0.2599781647 7.0743657250 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.765855720389625 @@ 1 2 -7.670352029640334 @@ 1 3 -7.628903235861642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8483 % Double Excitation Contribution (+/-): 0.0123 % / 1.1394 % ||T1||/||T2|| : 9.2643 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 | | 0.831823 | | 1 1 | 2 2 | 24 | | 0.337472 | | 1 1 | 3 2 | 25 | | 0.319037 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.032945 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036038 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.046587 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.021571 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.045847 | | 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | 0.022419 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.198845 Printed all double excitations greater than 0.021464 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9465 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3755 % Double Excitation Contribution (+/-): 0.0054 % / 1.6190 % ||T1||/||T2|| : 7.7820 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 | | -0.252994 | | 1 1 | 2 2 | 24 | | 0.801476 | | 1 1 | 3 2 | 25 | | -0.369513 | | 1 1 | 6 2 | 28 | | 0.322657 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.057840 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.033973 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035137 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041375 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.044705 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.027974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.198369 Printed all double excitations greater than 0.025491 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8936 % Double Excitation Contribution (+/-): 0.0089 % / 2.0975 % ||T1||/||T2|| : 6.8172 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 | | -0.455628 | | 1 1 | 2 2 | 24 | | 0.203647 | | 1 1 | 3 2 | 25 | | 0.823014 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.041810 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.042790 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.031843 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.041554 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032451 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.049591 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044226 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.055610 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049143 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.197882 Printed all double excitations greater than 0.029027 ******************************************************************************* -------------------------- 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 0.1774667945 4.8291171301 2 0.2666641232 7.2562999114 3 0.3428602930 9.3297031635 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.711414606014804 @@ 2 2 -7.622217277332387 @@ 2 3 -7.546021107518759 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0604 % Double Excitation Contribution : 8.9396 % ||T1||/||T2|| : 3.1916 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 | | 0.760875 | | 2 1 | 2 2 | 13 | | -0.545517 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085881 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099342 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088210 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.110572 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096058 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067089 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071363 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069925 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.072595 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190851 Printed all double excitations greater than 0.059798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7034 % Double Excitation Contribution : 8.2966 % ||T1||/||T2|| : 3.3246 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 | | 0.573176 | | 2 1 | 2 2 | 13 | | 0.733120 | | 2 1 | 4 2 | 15 | | 0.213900 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.059628 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077706 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058706 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.091620 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071195 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079609 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087715 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085811 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099011 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.191524 Printed all double excitations greater than 0.057608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1111 % Double Excitation Contribution : 8.8889 % ||T1||/||T2|| : 3.2016 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 | | 0.937395 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093187 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.123264 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099521 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.152399 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117231 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.190904 Printed all double excitations greater than 0.059628 ******************************************************************************* -------------------------- 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 0.1566669621 4.2631248987 2 0.2575305015 7.0077614230 3 0.3287212218 8.9449594649 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.732214438432438 @@ 2 2 -7.631350898997537 @@ 2 3 -7.560160178713242 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5050 % Double Excitation Contribution (+/-): 0.0088 % / 1.4862 % ||T1||/||T2|| : 8.1174 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 | | 0.686056 | | 2 1 | 2 2 | 13 | | -0.629754 | | 2 1 | 3 2 | 14 | | 0.252876 | | 2 1 | 4 2 | 15 | | -0.211584 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032013 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039421 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033331 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045241 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038759 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025168 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031185 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026760 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034447 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9541 % Double Excitation Contribution (+/-): 0.0070 % / 2.0389 % ||T1||/||T2|| : 6.9193 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 | | 0.702918 | | 2 1 | 2 2 | 13 | | 0.622293 | | 2 1 | 4 2 | 15 | | 0.244329 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038900 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047183 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040532 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.056868 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047193 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.029951 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036601 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029285 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038839 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0420 % Double Excitation Contribution (+/-): 0.0075 % / 1.9504 % ||T1||/||T2|| : 7.0763 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 | | 0.317201 | | 2 1 | 3 2 | 14 | | 0.924982 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028592 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049611 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054097 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046069 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.058351 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027985 ******************************************************************************* -------------------------- 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 0.1774667945 4.8291171301 2 0.2666641232 7.2562999114 3 0.3428602930 9.3297031635 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.711414606014805 @@ 3 2 -7.622217277332388 @@ 3 3 -7.546021107518763 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0604 % Double Excitation Contribution : 8.9396 % ||T1||/||T2|| : 3.1916 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 | | 0.760875 | | 3 1 | 2 2 | 13 | | -0.545517 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.085881 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.099342 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.088210 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.110572 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096058 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.067089 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.071363 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.069925 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.072595 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9734 Printed all single excitations greater than 0.190851 Printed all double excitations greater than 0.059798 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2563 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7034 % Double Excitation Contribution : 8.2966 % ||T1||/||T2|| : 3.3246 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 | | 0.573176 | | 3 1 | 2 2 | 13 | | 0.733120 | | 3 1 | 4 2 | 15 | | 0.213900 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.059628 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.077706 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.058706 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.091620 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071195 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.079609 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.087715 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.085811 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.099011 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.191524 Printed all double excitations greater than 0.057608 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3297 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1111 % Double Excitation Contribution : 8.8889 % ||T1||/||T2|| : 3.2016 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 | | 0.937395 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.093187 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.123264 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.099521 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.152399 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.117231 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9769 Printed all single excitations greater than 0.190904 Printed all double excitations greater than 0.059628 ******************************************************************************* -------------------------- 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 0.1566669621 4.2631248987 2 0.2575305015 7.0077614230 3 0.3287212218 8.9449594649 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.732214438432440 @@ 3 2 -7.631350898997537 @@ 3 3 -7.560160178713243 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2631 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5050 % Double Excitation Contribution (+/-): 0.0088 % / 1.4862 % ||T1||/||T2|| : 8.1174 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 | | 0.686056 | | 3 1 | 2 2 | 13 | | -0.629754 | | 3 1 | 3 2 | 14 | | 0.252876 | | 3 1 | 4 2 | 15 | | -0.211584 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032013 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.039421 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033331 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045241 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.038759 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025168 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031185 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.026760 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034447 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.030852 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198499 Printed all double excitations greater than 0.024454 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9541 % Double Excitation Contribution (+/-): 0.0070 % / 2.0389 % ||T1||/||T2|| : 6.9193 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 | | 0.702918 | | 3 1 | 2 2 | 13 | | 0.622293 | | 3 1 | 4 2 | 15 | | 0.244329 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.038900 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047183 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.040532 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.056868 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047193 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.029951 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.036601 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029285 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.038839 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032507 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9785 Printed all single excitations greater than 0.197943 Printed all double excitations greater than 0.028607 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9450 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0420 % Double Excitation Contribution (+/-): 0.0075 % / 1.9504 % ||T1||/||T2|| : 7.0763 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 | | 0.317201 | | 3 1 | 3 2 | 14 | | 0.924982 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.028592 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.049611 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054097 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046069 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.058351 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052174 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.198032 Printed all double excitations greater than 0.027985 ******************************************************************************* -------------------------- 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 0.3388527532 9.2206524575 2 0.5742959352 15.6273873435 3 0.7051857197 19.1890795590 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.550028647347892 @@ 4 2 -7.314585465311224 @@ 4 3 -7.183695680800740 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0045 % Double Excitation Contribution : 8.9955 % ||T1||/||T2|| : 3.1807 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 | | 0.949632 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.099924 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.119200 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.104605 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.135326 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116181 | | 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | 0.062275 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.190793 Printed all double excitations greater than 0.059985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8467 % Double Excitation Contribution : 97.1533 % ||T1||/||T2|| : 0.1712 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 | | -0.060070 | | 4 1 | 2 2 | 6 | | -0.059606 | | 4 1 | 3 2 | 7 | | -0.145723 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.278829 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.356280 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.201721 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.356281 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.405835 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.236795 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.201721 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.236795 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8475 Printed all single excitations greater than 0.033744 Printed all double excitations greater than 0.197133 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.1891 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 7.2091 % Double Excitation Contribution : 92.7909 % ||T1||/||T2|| : 0.2787 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 | | 0.136511 | | 4 1 | 3 2 | 7 | | 0.227210 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.462097 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.246521 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.246485 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.413227 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.195902 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.228076 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.195899 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.228078 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8700 Printed all single excitations greater than 0.053699 Printed all double excitations greater than 0.192656 ******************************************************************************* -------------------------- 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 0.3388407305 9.2203253027 2 0.5652674602 15.3817100414 3 0.6906127582 18.7925291035 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.550040670063720 @@ 4 2 -7.323613940311153 @@ 4 3 -7.198268642339468 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2203 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8950 % Double Excitation Contribution (+/-): 0.0070 % / 2.0980 % ||T1||/||T2|| : 6.8194 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 | | 0.984442 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.050850 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.060852 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.052592 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.069386 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060140 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | -0.031719 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197884 Printed all double excitations greater than 0.029018 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3817 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0178 % / 99.9822 % ||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 | -0.280278 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.362136 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.209087 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.362136 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.424265 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.250768 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.209087 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.250768 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8568 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 : 18.7925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.8389 % Double Excitation Contribution (+/-): 0.0094 % / 99.1518 % ||T1||/||T2|| : 0.0920 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 | | 0.072336 | | 4 1 | 3 2 | 7 | | 0.053686 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.503137 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.264686 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.351534 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.503137 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.264686 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.351534 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.018318 Printed all double excitations greater than 0.199159 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 44 Number of t2 amplitudes : 1532 Total number of amplitudes in ccsd : 1576 Iter. 1: Coupled cluster RSTAR energy : -7.8888814005314796 Iter. 1: Coupled cluster CC3 energy : -7.8890326462823861 Iter. 2: Coupled cluster CC3 energy : -7.8890591420619032 Iter. 3: Coupled cluster CC3 energy : -7.8890682395226968 Iter. 4: Coupled cluster CC3 energy : -7.8890699257463428 Iter. 5: Coupled cluster CC3 energy : -7.8890699458314266 Iter. 6: Coupled cluster CC3 energy : -7.8890697863416257 Iter. 7: Coupled cluster CC3 energy : -7.8890698045146808 Iter. 8: Coupled cluster CC3 energy : -7.8890698278179503 Iter. 9: Coupled cluster CC3 energy : -7.8890698292366315 CC3 energy converged to within 0.10D-07 is -7.889069829237 Final 2-norm of the CC vector function: 2.19092747D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8290921555 Total RSTAR energy: -7.8888814005 Total CC3 energy: -7.8890698292 +--------------------------------------------+ ! 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= 0.260794 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1360356340 3.7017179017 2 0.2380545502 6.4777938283 3 0.2605978009 7.0912268840 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.753034195285507 @@ 1 2 -7.651015279040243 @@ 1 3 -7.628472028358225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7374 % Double Excitation Contribution : 8.2626 % ||T1||/||T2|| : 3.3321 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 | | 0.845071 | | 1 1 | 2 2 | 24 | | 0.219276 | | 1 1 | 3 2 | 25 | | 0.359177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087266 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125139 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105967 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116136 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.103472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.191559 Printed all double excitations greater than 0.057489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4388 % Double Excitation Contribution : 8.5612 % ||T1||/||T2|| : 3.2681 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 | | 0.876919 | | 1 1 | 3 2 | 25 | | -0.325969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079061 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.114812 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091053 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.154587 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191247 Printed all double excitations greater than 0.058519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1263 % Double Excitation Contribution : 7.8737 % ||T1||/||T2|| : 3.4206 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 | | -0.432862 | | 1 1 | 2 2 | 24 | | 0.237491 | | 1 1 | 3 2 | 25 | | 0.796335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.081179 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.068000 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099614 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089270 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.109778 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.191965 Printed all double excitations greater than 0.056120 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= 0.260598 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136036 3.701718 2 0.238055 6.477794 3 0.260598 7.091227 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 -7.628472021064000 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7017 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7374 % Double Excitation Contribution : 8.2626 % ||T1||/||T2|| : 3.3321 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 | | 0.845071 | | 1 1 | 2 2 | 24 | | 0.219276 | | 1 1 | 3 2 | 25 | | 0.359177 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087266 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125139 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105967 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116136 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.103472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.191559 Printed all double excitations greater than 0.057489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4388 % Double Excitation Contribution : 8.5612 % ||T1||/||T2|| : 3.2681 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 | | 0.876919 | | 1 1 | 3 2 | 25 | | -0.325969 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079061 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.114812 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091053 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.154587 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191247 Printed all double excitations greater than 0.058519 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0912 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1263 % Double Excitation Contribution : 7.8737 % ||T1||/||T2|| : 3.4206 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 | | -0.432862 | | 1 1 | 2 2 | 24 | | 0.237491 | | 1 1 | 3 2 | 25 | | 0.796335 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 2 2 | 25 23 | 323 | -0.081179 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | 0.068000 | | 1 1 1 1 | 3 2 2 2 | 25 24 | 324 | -0.099614 | | 1 1 1 1 | 4 3 2 2 | 26 25 | 350 | 0.089270 | | 1 1 1 1 | 6 3 2 2 | 28 25 | 403 | -0.109778 | | 1 1 1 1 | 9 3 2 2 | 31 25 | 490 | -0.098685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9638 Printed all single excitations greater than 0.191965 Printed all double excitations greater than 0.056120 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= 0.238055 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136037 3.701759 2 0.238055 6.477814 Converged root to diff. -0.000001 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.651014531506215 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7018 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7374 % Double Excitation Contribution : 8.2626 % ||T1||/||T2|| : 3.3321 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 | | 0.845071 | | 1 1 | 2 2 | 24 | | 0.219272 | | 1 1 | 3 2 | 25 | | 0.359179 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087266 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125139 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105967 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116136 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.103472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.191559 Printed all double excitations greater than 0.057489 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4778 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4388 % Double Excitation Contribution : 8.5612 % ||T1||/||T2|| : 3.2681 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 | | 0.876919 | | 1 1 | 3 2 | 25 | | -0.325968 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.079061 | | 1 1 1 1 | 2 2 2 2 | 24 24 | 300 | -0.114812 | | 1 1 1 1 | 4 2 2 2 | 26 24 | 349 | 0.091053 | | 1 1 1 1 | 6 2 2 2 | 28 24 | 402 | -0.154587 | | 1 1 1 1 | 9 2 2 2 | 31 24 | 489 | -0.104351 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9684 Printed all single excitations greater than 0.191247 Printed all double excitations greater than 0.058519 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136046 3.702003 Converged root to diff. -0.000009 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.753023734045261 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7020 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.7428 % Double Excitation Contribution : 8.2572 % ||T1||/||T2|| : 3.3333 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 | | 0.845099 | | 1 1 | 2 2 | 24 | | 0.219271 | | 1 1 | 3 2 | 25 | | 0.359186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 23 23 | 276 | -0.087223 | | 1 1 1 1 | 2 1 2 2 | 24 23 | 299 | -0.125081 | | 1 1 1 1 | 4 1 2 2 | 26 23 | 348 | 0.105922 | | 1 1 1 1 | 6 1 2 2 | 28 23 | 401 | -0.116107 | | 1 1 1 1 | 9 1 2 2 | 31 23 | 488 | -0.103455 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.191565 Printed all double excitations greater than 0.057471 -------------------------- 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= 0.259978 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1230290942 3.3477919518 2 0.2184311362 5.9438135697 3 0.2597845102 7.0690961191 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.766040735016648 @@ 1 2 -7.670638693067425 @@ 1 3 -7.629285319027657 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8166 % Double Excitation Contribution (+/-): 0.0129 % / 1.1705 % ||T1||/||T2|| : 9.1378 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 | | 0.831896 | | 1 1 | 2 2 | 24 | | 0.336655 | | 1 1 | 3 2 | 25 | | 0.319607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033572 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036632 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.047199 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.021942 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046302 | | 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | 0.022540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3363 % Double Excitation Contribution (+/-): 0.0057 % / 1.6580 % ||T1||/||T2|| : 7.6881 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 | | -0.251441 | | 1 1 | 2 2 | 24 | | 0.801863 | | 1 1 | 3 2 | 25 | | -0.369170 | | 1 1 | 6 2 | 28 | | 0.322697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058874 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.034437 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035597 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041817 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045052 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.028414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8370 % Double Excitation Contribution (+/-): 0.0095 % / 2.1535 % ||T1||/||T2|| : 6.7255 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 | | -0.455765 | | 1 1 | 2 2 | 24 | | 0.204331 | | 1 1 | 3 2 | 25 | | 0.822448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042450 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043822 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032237 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.042068 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032709 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050444 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044922 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.056347 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029414 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= 0.259785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123029 3.347792 2 0.218431 5.943813 3 0.259785 7.069096 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 -7.629285326021304 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8166 % Double Excitation Contribution (+/-): 0.0129 % / 1.1705 % ||T1||/||T2|| : 9.1378 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 | | 0.831896 | | 1 1 | 2 2 | 24 | | 0.336655 | | 1 1 | 3 2 | 25 | | 0.319607 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033572 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036632 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.047199 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.021942 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046302 | | 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | 0.022540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3363 % Double Excitation Contribution (+/-): 0.0057 % / 1.6580 % ||T1||/||T2|| : 7.6881 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 | | -0.251441 | | 1 1 | 2 2 | 24 | | 0.801863 | | 1 1 | 3 2 | 25 | | -0.369170 | | 1 1 | 6 2 | 28 | | 0.322697 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058874 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.034437 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035597 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041817 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045052 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.028414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025797 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0691 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8370 % Double Excitation Contribution (+/-): 0.0095 % / 2.1535 % ||T1||/||T2|| : 6.7255 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 | | -0.455765 | | 1 1 | 2 2 | 24 | | 0.204331 | | 1 1 | 3 2 | 25 | | 0.822448 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.042450 | | 1 1 1 1 | 3 1 2 2 | 25 23 | (-) 323 | 0.043822 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | -0.032237 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.042068 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | 0.032709 | | 1 1 1 1 | 3 2 2 2 | 25 24 | (-) 324 | 0.050444 | | 1 1 1 1 | 4 3 2 2 | 26 25 | (-) 350 | 0.044922 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | -0.056347 | | 1 1 1 1 | 9 3 2 2 | 31 25 | (-) 490 | -0.049590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197825 Printed all double excitations greater than 0.029414 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= 0.218431 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123027 3.347740 2 0.218430 5.943787 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 -7.670639668544151 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3477 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8166 % Double Excitation Contribution (+/-): 0.0129 % / 1.1705 % ||T1||/||T2|| : 9.1378 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 | | 0.831897 | | 1 1 | 2 2 | 24 | | 0.336653 | | 1 1 | 3 2 | 25 | | 0.319608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033572 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036633 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.047199 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.021942 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046302 | | 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | 0.022540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021757 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3363 % Double Excitation Contribution (+/-): 0.0057 % / 1.6580 % ||T1||/||T2|| : 7.6881 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 | | -0.251436 | | 1 1 | 2 2 | 24 | | 0.801865 | | 1 1 | 3 2 | 25 | | -0.369168 | | 1 1 | 6 2 | 28 | | 0.322698 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | 0.058874 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | 0.034437 | | 1 1 1 1 | 4 2 2 2 | 26 24 | (-) 349 | 0.035597 | | 1 1 1 1 | 6 2 2 2 | 28 24 | (-) 402 | -0.041817 | | 1 1 1 1 | 9 2 2 2 | 31 24 | (-) 489 | -0.045052 | | 1 1 1 1 | 6 3 2 2 | 28 25 | (-) 403 | 0.028414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9783 Printed all single excitations greater than 0.198329 Printed all double excitations greater than 0.025797 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.123027 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.123023 3.347625 Converged root to diff. 0.000004 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.766046859444008 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3476 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8166 % Double Excitation Contribution (+/-): 0.0129 % / 1.1705 % ||T1||/||T2|| : 9.1378 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 | | 0.831897 | | 1 1 | 2 2 | 24 | | 0.336653 | | 1 1 | 3 2 | 25 | | 0.319608 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 24 23 | (-) 299 | -0.033572 | | 1 1 1 1 | 4 1 2 2 | 26 23 | (-) 348 | 0.036633 | | 1 1 1 1 | 6 1 2 2 | 28 23 | (-) 401 | -0.047199 | | 1 1 1 1 | 7 1 2 2 | 29 23 | (-) 429 | -0.021942 | | 1 1 1 1 | 9 1 2 2 | 31 23 | (-) 488 | -0.046302 | | 1 1 1 1 | 11 1 2 2 | 33 23 | (-) 551 | 0.022540 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.198813 Printed all double excitations greater than 0.021757 ******************************************************************************* -------------------------- 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= 0.342860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1771557294 4.8206526186 2 0.2664330203 7.2500112813 3 0.3426435161 9.3238043650 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.711914099802006 @@ 2 2 -7.622636808945998 @@ 2 3 -7.546426313086798 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8489 % Double Excitation Contribution : 9.1511 % ||T1||/||T2|| : 3.1508 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 | | 0.759451 | | 2 1 | 2 2 | 13 | | -0.545438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087437 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100743 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089255 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111716 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096682 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068537 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072652 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070897 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073593 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5114 % Double Excitation Contribution : 8.4886 % ||T1||/||T2|| : 3.2834 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 | | 0.573450 | | 2 1 | 2 2 | 13 | | 0.731598 | | 2 1 | 4 2 | 15 | | 0.213845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060673 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078804 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059514 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092701 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071819 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081226 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089031 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086898 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100046 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191323 Printed all double excitations greater than 0.058270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9224 % Double Excitation Contribution : 9.0776 % ||T1||/||T2|| : 3.1648 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 | | 0.936344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094943 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.125063 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100759 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.153987 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118029 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060258 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= 0.342644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177156 4.820653 2 0.266433 7.250012 3 0.342644 9.323805 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 -7.546426303419585 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8489 % Double Excitation Contribution : 9.1511 % ||T1||/||T2|| : 3.1508 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 | | 0.759451 | | 2 1 | 2 2 | 13 | | -0.545438 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087437 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100743 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089255 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111716 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096682 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068537 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072652 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070897 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073593 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5114 % Double Excitation Contribution : 8.4886 % ||T1||/||T2|| : 3.2834 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 | | 0.573450 | | 2 1 | 2 2 | 13 | | 0.731598 | | 2 1 | 4 2 | 15 | | 0.213845 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060672 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078804 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059514 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092701 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071819 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081226 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089031 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086898 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100046 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191323 Printed all double excitations greater than 0.058270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9224 % Double Excitation Contribution : 9.0776 % ||T1||/||T2|| : 3.1648 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 | | 0.936344 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094943 | | 2 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.125063 | | 2 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100759 | | 2 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.153987 | | 2 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118029 | | 2 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060258 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= 0.266433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177161 4.820786 2 0.266437 7.250113 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.622633069958993 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8489 % Double Excitation Contribution : 9.1511 % ||T1||/||T2|| : 3.1508 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 | | 0.759459 | | 2 1 | 2 2 | 13 | | -0.545428 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087438 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100744 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089256 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111717 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096683 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068536 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072650 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070896 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073591 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5114 % Double Excitation Contribution : 8.4886 % ||T1||/||T2|| : 3.2834 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 | | 0.573439 | | 2 1 | 2 2 | 13 | | 0.731606 | | 2 1 | 4 2 | 15 | | 0.213847 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060671 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078803 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059513 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092699 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071818 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081227 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089032 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086899 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100047 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191323 Printed all double excitations greater than 0.058270 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177167 4.820947 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.711903265946410 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8548 % Double Excitation Contribution : 9.1452 % ||T1||/||T2|| : 3.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 12 | | 0.759488 | | 2 1 | 2 2 | 13 | | -0.545443 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087380 | | 2 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100698 | | 2 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089220 | | 2 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111684 | | 2 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096670 | | 2 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068490 | | 2 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072614 | | 2 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070869 | | 2 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073577 | | 2 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060482 ******************************************************************************* -------------------------- 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= 0.328721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565524539 4.2600089722 2 0.2573607343 7.0031418215 3 0.3285749048 8.9409779758 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.732517375332757 @@ 2 2 -7.631709094941423 @@ 2 3 -7.560494924452070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.0092 % / 1.5260 % ||T1||/||T2|| : 8.0086 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 | | 0.685921 | | 2 1 | 2 2 | 13 | | -0.629616 | | 2 1 | 3 2 | 14 | | 0.252692 | | 2 1 | 4 2 | 15 | | -0.211689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040077 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9048 % Double Excitation Contribution (+/-): 0.0075 % / 2.0877 % ||T1||/||T2|| : 6.8358 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 | | 0.702550 | | 2 1 | 2 2 | 13 | | 0.622341 | | 2 1 | 4 2 | 15 | | 0.244464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039643 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047872 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9906 % Double Excitation Contribution (+/-): 0.0080 % / 2.0014 % ||T1||/||T2|| : 6.9832 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 | | 0.316564 | | 2 1 | 3 2 | 14 | | 0.924919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029005 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050599 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054948 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046690 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.059058 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028351 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= 0.328575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156552 4.260009 2 0.257361 7.003142 3 0.328575 8.940978 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 -7.560494929370186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.0092 % / 1.5260 % ||T1||/||T2|| : 8.0086 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 | | 0.685921 | | 2 1 | 2 2 | 13 | | -0.629616 | | 2 1 | 3 2 | 14 | | 0.252692 | | 2 1 | 4 2 | 15 | | -0.211689 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040077 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9048 % Double Excitation Contribution (+/-): 0.0075 % / 2.0877 % ||T1||/||T2|| : 6.8358 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 | | 0.702550 | | 2 1 | 2 2 | 13 | | 0.622341 | | 2 1 | 4 2 | 15 | | 0.244464 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039643 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047872 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9906 % Double Excitation Contribution (+/-): 0.0080 % / 2.0014 % ||T1||/||T2|| : 6.9832 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 | | 0.316564 | | 2 1 | 3 2 | 14 | | 0.924919 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029005 | | 2 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050599 | | 2 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054948 | | 2 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046690 | | 2 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.059058 | | 2 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028351 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= 0.257361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156551 4.259965 2 0.257359 7.003085 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.631711174513717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.0092 % / 1.5260 % ||T1||/||T2|| : 8.0086 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 | | 0.685926 | | 2 1 | 2 2 | 13 | | -0.629612 | | 2 1 | 3 2 | 14 | | 0.252691 | | 2 1 | 4 2 | 15 | | -0.211687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040078 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9048 % Double Excitation Contribution (+/-): 0.0075 % / 2.0877 % ||T1||/||T2|| : 6.8358 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 | | 0.702545 | | 2 1 | 2 2 | 13 | | 0.622346 | | 2 1 | 4 2 | 15 | | 0.244465 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039642 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047871 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028950 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156549 4.259908 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.732521102794566 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.0092 % / 1.5260 % ||T1||/||T2|| : 8.0086 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 | | 0.685926 | | 2 1 | 2 2 | 13 | | -0.629612 | | 2 1 | 3 2 | 14 | | 0.252691 | | 2 1 | 4 2 | 15 | | -0.211687 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 | | 2 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040078 | | 2 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 | | 2 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 | | 2 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 | | 2 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 | | 2 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 | | 2 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 | | 2 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 | | 2 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024781 ******************************************************************************* -------------------------- 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= 0.342860 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1771557294 4.8206526186 2 0.2664330203 7.2500112813 3 0.3426435161 9.3238043650 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.711914099802005 @@ 3 2 -7.622636808946000 @@ 3 3 -7.546426313086797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8489 % Double Excitation Contribution : 9.1511 % ||T1||/||T2|| : 3.1508 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 | | 0.759451 | | 3 1 | 2 2 | 13 | | -0.545438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087437 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100743 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089255 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111716 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096682 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068537 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072652 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070897 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073593 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5114 % Double Excitation Contribution : 8.4886 % ||T1||/||T2|| : 3.2834 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 | | 0.573450 | | 3 1 | 2 2 | 13 | | 0.731598 | | 3 1 | 4 2 | 15 | | 0.213845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060673 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078804 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059514 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092701 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071819 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081226 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089031 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086898 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100046 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191323 Printed all double excitations greater than 0.058270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9224 % Double Excitation Contribution : 9.0776 % ||T1||/||T2|| : 3.1648 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 | | 0.936344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094943 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.125063 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100759 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.153987 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118029 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060258 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= 0.342644 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177156 4.820653 2 0.266433 7.250012 3 0.342644 9.323805 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 -7.546426303419584 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8207 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8489 % Double Excitation Contribution : 9.1511 % ||T1||/||T2|| : 3.1508 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 | | 0.759451 | | 3 1 | 2 2 | 13 | | -0.545438 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087437 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100743 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089255 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111716 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096682 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068537 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072652 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070897 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073593 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2500 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5114 % Double Excitation Contribution : 8.4886 % ||T1||/||T2|| : 3.2834 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 | | 0.573450 | | 3 1 | 2 2 | 13 | | 0.731598 | | 3 1 | 4 2 | 15 | | 0.213845 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060672 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078804 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059514 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092701 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071819 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081226 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089031 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086898 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100046 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191323 Printed all double excitations greater than 0.058270 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9224 % Double Excitation Contribution : 9.0776 % ||T1||/||T2|| : 3.1648 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 | | 0.936344 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 6 1 2 | 1 28 | 595 | -0.094943 | | 3 1 1 1 | 2 6 1 2 | 2 28 | 596 | -0.125063 | | 3 1 1 1 | 4 6 1 2 | 4 28 | 598 | 0.100759 | | 3 1 1 1 | 6 6 1 2 | 6 28 | 600 | -0.153987 | | 3 1 1 1 | 9 6 1 2 | 9 28 | 603 | -0.118029 | | 3 1 1 1 | 11 6 1 2 | 11 28 | 605 | 0.069485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.190707 Printed all double excitations greater than 0.060258 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= 0.266433 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177161 4.820786 2 0.266437 7.250113 Converged root to diff. -0.000004 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.622633069958995 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8489 % Double Excitation Contribution : 9.1511 % ||T1||/||T2|| : 3.1508 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 | | 0.759459 | | 3 1 | 2 2 | 13 | | -0.545428 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087438 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100744 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089256 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111717 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096683 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068536 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072650 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070896 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073591 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190629 Printed all double excitations greater than 0.060502 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5114 % Double Excitation Contribution : 8.4886 % ||T1||/||T2|| : 3.2834 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 | | 0.573439 | | 3 1 | 2 2 | 13 | | 0.731606 | | 3 1 | 4 2 | 15 | | 0.213847 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.060671 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.078803 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.059513 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.092699 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.071818 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | -0.081227 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | -0.089032 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | 0.086899 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | -0.100047 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | -0.092923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191323 Printed all double excitations greater than 0.058270 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.177161 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.177167 4.820947 Converged root to diff. -0.000006 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.711903265946408 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8209 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8548 % Double Excitation Contribution : 9.1452 % ||T1||/||T2|| : 3.1519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 12 | | 0.759488 | | 3 1 | 2 2 | 13 | | -0.545443 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | 507 | -0.087380 | | 3 1 1 1 | 2 2 1 2 | 2 24 | 508 | -0.100698 | | 3 1 1 1 | 4 2 1 2 | 4 24 | 510 | 0.089220 | | 3 1 1 1 | 6 2 1 2 | 6 24 | 512 | -0.111684 | | 3 1 1 1 | 9 2 1 2 | 9 24 | 515 | -0.096670 | | 3 1 1 1 | 1 4 1 2 | 1 26 | 551 | 0.068490 | | 3 1 1 1 | 2 4 1 2 | 2 26 | 552 | 0.072614 | | 3 1 1 1 | 4 4 1 2 | 4 26 | 554 | -0.070869 | | 3 1 1 1 | 6 4 1 2 | 6 26 | 556 | 0.073577 | | 3 1 1 1 | 9 4 1 2 | 9 26 | 559 | 0.069974 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9732 Printed all single excitations greater than 0.190636 Printed all double excitations greater than 0.060482 ******************************************************************************* -------------------------- 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= 0.328721 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1565524539 4.2600089722 2 0.2573607343 7.0031418215 3 0.3285749048 8.9409779758 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.732517375332756 @@ 3 2 -7.631709094941425 @@ 3 3 -7.560494924452070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.0092 % / 1.5260 % ||T1||/||T2|| : 8.0086 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 | | 0.685921 | | 3 1 | 2 2 | 13 | | -0.629616 | | 3 1 | 3 2 | 14 | | 0.252692 | | 3 1 | 4 2 | 15 | | -0.211689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040077 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9048 % Double Excitation Contribution (+/-): 0.0075 % / 2.0877 % ||T1||/||T2|| : 6.8358 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 | | 0.702550 | | 3 1 | 2 2 | 13 | | 0.622341 | | 3 1 | 4 2 | 15 | | 0.244464 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039643 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047872 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9906 % Double Excitation Contribution (+/-): 0.0080 % / 2.0014 % ||T1||/||T2|| : 6.9832 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 | | 0.316564 | | 3 1 | 3 2 | 14 | | 0.924919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029005 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050599 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054948 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046690 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.059058 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028351 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= 0.328575 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156552 4.260009 2 0.257361 7.003142 3 0.328575 8.940978 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 -7.560494929370186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.0092 % / 1.5260 % ||T1||/||T2|| : 8.0086 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 | | 0.685921 | | 3 1 | 2 2 | 13 | | -0.629616 | | 3 1 | 3 2 | 14 | | 0.252692 | | 3 1 | 4 2 | 15 | | -0.211689 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040077 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9048 % Double Excitation Contribution (+/-): 0.0075 % / 2.0877 % ||T1||/||T2|| : 6.8358 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 | | 0.702550 | | 3 1 | 2 2 | 13 | | 0.622341 | | 3 1 | 4 2 | 15 | | 0.244464 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039643 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047872 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028950 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9410 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9906 % Double Excitation Contribution (+/-): 0.0080 % / 2.0014 % ||T1||/||T2|| : 6.9832 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 | | 0.316564 | | 3 1 | 3 2 | 14 | | 0.924919 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.029005 | | 3 1 1 1 | 1 6 1 2 | 1 28 | (-) 595 | 0.050599 | | 3 1 1 1 | 2 6 1 2 | 2 28 | (-) 596 | 0.054948 | | 3 1 1 1 | 4 6 1 2 | 4 28 | (-) 598 | -0.046690 | | 3 1 1 1 | 6 6 1 2 | 6 28 | (-) 600 | 0.059058 | | 3 1 1 1 | 9 6 1 2 | 9 28 | (-) 603 | 0.052594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9852 Printed all single excitations greater than 0.197980 Printed all double excitations greater than 0.028351 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= 0.257361 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156551 4.259965 2 0.257359 7.003085 Converged root to diff. 0.000002 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.631711174513718 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.0092 % / 1.5260 % ||T1||/||T2|| : 8.0086 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 | | 0.685926 | | 3 1 | 2 2 | 13 | | -0.629612 | | 3 1 | 3 2 | 14 | | 0.252691 | | 3 1 | 4 2 | 15 | | -0.211687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040078 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024781 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9048 % Double Excitation Contribution (+/-): 0.0075 % / 2.0877 % ||T1||/||T2|| : 6.8358 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 | | 0.702545 | | 3 1 | 2 2 | 13 | | 0.622346 | | 3 1 | 4 2 | 15 | | 0.244465 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.039642 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.047871 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.041059 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.057510 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.047555 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | 0.030541 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | 0.037181 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | -0.029721 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | 0.039313 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | 0.032804 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.197894 Printed all double excitations greater than 0.028950 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.156551 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.156549 4.259908 Converged root to diff. 0.000002 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.732521102794565 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2599 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4648 % Double Excitation Contribution (+/-): 0.0092 % / 1.5260 % ||T1||/||T2|| : 8.0086 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 | | 0.685926 | | 3 1 | 2 2 | 13 | | -0.629612 | | 3 1 | 3 2 | 14 | | 0.252691 | | 3 1 | 4 2 | 15 | | -0.211687 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 2 1 2 | 1 24 | (-) 507 | 0.032685 | | 3 1 1 1 | 2 2 1 2 | 2 24 | (-) 508 | 0.040078 | | 3 1 1 1 | 4 2 1 2 | 4 24 | (-) 510 | -0.033830 | | 3 1 1 1 | 6 2 1 2 | 6 24 | (-) 512 | 0.045802 | | 3 1 1 1 | 9 2 1 2 | 9 24 | (-) 515 | 0.039094 | | 3 1 1 1 | 1 4 1 2 | 1 26 | (-) 551 | -0.025776 | | 3 1 1 1 | 2 4 1 2 | 2 26 | (-) 552 | -0.031786 | | 3 1 1 1 | 4 4 1 2 | 4 26 | (-) 554 | 0.027214 | | 3 1 1 1 | 6 4 1 2 | 6 26 | (-) 556 | -0.034928 | | 3 1 1 1 | 9 4 1 2 | 9 26 | (-) 559 | -0.031154 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198459 Printed all double excitations greater than 0.024781 ******************************************************************************* -------------------------- 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= 0.705186 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3385976653 9.2137111619 2 0.5655824697 15.3902818858 3 0.6968252251 18.9615789269 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.550472163980385 @@ 4 2 -7.323487359522663 @@ 4 3 -7.192244604154765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7866 % Double Excitation Contribution : 9.2134 % ||T1||/||T2|| : 3.1391 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 | | 0.948467 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101694 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120908 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105776 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.136767 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116954 | | 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | 0.062526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.190564 Printed all double excitations greater than 0.060707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5966 % Double Excitation Contribution : 97.4034 % ||T1||/||T2|| : 0.1633 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 | | -0.060388 | | 4 1 | 2 2 | 6 | | -0.056398 | | 4 1 | 3 2 | 7 | | -0.138100 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.281535 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359167 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.199995 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359167 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.408015 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.234327 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.199995 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.234327 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8482 Printed all single excitations greater than 0.032228 Printed all double excitations greater than 0.197386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9122 % Double Excitation Contribution : 94.0878 % ||T1||/||T2|| : 0.2507 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 | | 0.122039 | | 4 1 | 3 2 | 7 | | 0.206421 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.465185 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.244490 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.244426 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.426759 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.197358 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.232143 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.197353 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.232146 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8725 Printed all single excitations greater than 0.048630 Printed all double excitations greater than 0.193998 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= 0.696825 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338598 9.213725 2 0.565599 15.390741 3 0.696842 18.962029 Converged root to diff. -0.000017 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.192228061163606 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2137 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7866 % Double Excitation Contribution : 9.2134 % ||T1||/||T2|| : 3.1391 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 | | 0.948468 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101694 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120908 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105776 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.136767 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116955 | | 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | 0.062526 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.190564 Printed all double excitations greater than 0.060707 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3907 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.5967 % Double Excitation Contribution : 97.4033 % ||T1||/||T2|| : 0.1633 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 | | -0.060385 | | 4 1 | 2 2 | 6 | | -0.056400 | | 4 1 | 3 2 | 7 | | -0.138103 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.281527 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359163 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.199992 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359163 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.408022 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.234330 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.199993 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.234330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8482 Printed all single excitations greater than 0.032228 Printed all double excitations greater than 0.197386 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.9620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 5.9121 % Double Excitation Contribution : 94.0879 % ||T1||/||T2|| : 0.2507 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 | | 0.122038 | | 4 1 | 3 2 | 7 | | 0.206419 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.465189 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.244495 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.244432 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | 0.426753 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | -0.197354 | | 3 2 1 1 | 4 2 2 2 | 15 13 | 279 | 0.232141 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | -0.197349 | | 3 2 1 1 | 2 4 2 2 | 13 15 | 321 | 0.232144 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8725 Printed all single excitations greater than 0.048630 Printed all double excitations greater than 0.193998 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= 0.565599 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338606 9.213943 2 0.565855 15.397693 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= 0.565855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338606 9.213943 2 0.565854 15.397680 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 -7.323215494948128 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2139 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7919 % Double Excitation Contribution : 9.2081 % ||T1||/||T2|| : 3.1401 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 | | 0.948497 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101652 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120860 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105749 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.136734 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116946 | | 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | 0.062530 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.190570 Printed all double excitations greater than 0.060690 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.3977 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.6030 % Double Excitation Contribution : 97.3970 % ||T1||/||T2|| : 0.1635 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 | | -0.060367 | | 4 1 | 2 2 | 6 | | -0.056496 | | 4 1 | 3 2 | 7 | | -0.138302 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 12 12 | 254 | -0.281414 | | 3 2 1 1 | 2 1 2 2 | 13 12 | 255 | 0.359060 | | 3 2 1 1 | 3 1 2 2 | 14 12 | 256 | -0.200070 | | 3 2 1 1 | 1 2 2 2 | 12 13 | 276 | 0.359060 | | 3 2 1 1 | 2 2 2 2 | 13 13 | 277 | -0.407954 | | 3 2 1 1 | 3 2 2 2 | 14 13 | 278 | 0.234407 | | 3 2 1 1 | 1 3 2 2 | 12 14 | 298 | -0.200070 | | 3 2 1 1 | 2 3 2 2 | 13 14 | 299 | 0.234407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8482 Printed all single excitations greater than 0.032268 Printed all double excitations greater than 0.197380 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338606 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338619 9.214291 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.550450850890641 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2143 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8005 % Double Excitation Contribution : 9.1995 % ||T1||/||T2|| : 3.1417 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 | | 0.948542 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | 683 | -0.101568 | | 4 1 1 1 | 4 3 2 2 | 8 25 | 684 | -0.120781 | | 4 1 1 1 | 2 4 1 2 | 2 26 | 686 | 0.105690 | | 4 1 1 1 | 4 4 1 2 | 4 26 | 688 | -0.136679 | | 4 1 1 1 | 3 4 2 2 | 7 26 | 691 | -0.116919 | | 4 1 1 1 | 1 5 1 2 | 1 27 | 693 | 0.062528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.190579 Printed all double excitations greater than 0.060661 ******************************************************************************* -------------------------- 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= 0.690613 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3386763765 9.2158530028 2 0.5562843923 15.1372683301 3 0.6816000208 18.5472800434 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.550393452774453 @@ 4 2 -7.332785436892536 @@ 4 3 -7.207469808441988 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2159 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8397 % Double Excitation Contribution (+/-): 0.0075 % / 2.1528 % ||T1||/||T2|| : 6.7298 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 | | 0.984165 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051947 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061892 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053379 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.070264 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060653 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | -0.031910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1373 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0172 % / 99.9828 % ||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 | -0.281972 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364231 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.206903 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364231 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.426650 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.248300 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.206903 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.248300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8578 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 : 18.5473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6949 % Double Excitation Contribution (+/-): 0.0093 % / 99.2958 % ||T1||/||T2|| : 0.0836 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 | | 0.065829 | | 4 1 | 3 2 | 7 | | 0.048389 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.505902 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.261142 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.352874 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.505902 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.261142 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.352874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.016672 Printed all double excitations greater than 0.199304 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= 0.681600 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338676 9.215843 2 0.556303 15.137775 3 0.681619 18.547795 Converged root to diff. -0.000019 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.207450895775220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2158 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8397 % Double Excitation Contribution (+/-): 0.0075 % / 2.1528 % ||T1||/||T2|| : 6.7298 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 | | 0.984165 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051947 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061892 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053379 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.070264 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060653 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | -0.031910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1378 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0172 % / 99.9828 % ||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 | -0.281972 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364231 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.206903 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364231 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.426650 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.248300 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.206903 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.248300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8578 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 : 18.5478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.6949 % Double Excitation Contribution (+/-): 0.0093 % / 99.2958 % ||T1||/||T2|| : 0.0836 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 | | 0.065829 | | 4 1 | 3 2 | 7 | | 0.048388 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | -0.505902 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | 0.261142 | | 3 2 1 1 | 4 1 2 2 | 15 12 | (-) 257 | -0.352874 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.505902 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.261142 | | 3 2 1 1 | 1 4 2 2 | 12 15 | (-) 320 | 0.352874 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9508 Printed all single excitations greater than 0.016672 Printed all double excitations greater than 0.199304 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= 0.556303 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338671 9.215711 2 0.556553 15.144583 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= 0.556553 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338671 9.215712 2 0.556553 15.144569 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 -7.332517125769729 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8397 % Double Excitation Contribution (+/-): 0.0075 % / 2.1528 % ||T1||/||T2|| : 6.7298 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 | | 0.984165 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051947 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061892 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053379 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.070264 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060653 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | -0.031910 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197828 Printed all double excitations greater than 0.029396 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.1446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0173 % / 99.9827 % ||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 | -0.281922 | | 3 2 1 1 | 2 1 2 2 | 13 12 | (-) 255 | 0.364174 | | 3 2 1 1 | 3 1 2 2 | 14 12 | (-) 256 | -0.206980 | | 3 2 1 1 | 1 2 2 2 | 12 13 | (-) 276 | 0.364174 | | 3 2 1 1 | 2 2 2 2 | 13 13 | (-) 277 | -0.426567 | | 3 2 1 1 | 3 2 2 2 | 14 13 | (-) 278 | 0.248349 | | 3 2 1 1 | 1 3 2 2 | 12 14 | (-) 298 | -0.206980 | | 3 2 1 1 | 2 3 2 2 | 13 14 | (-) 299 | 0.248349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8577 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= 0.338671 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338684 9.216067 Converged root to diff. -0.000013 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.550385579112509 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8426 % Double Excitation Contribution (+/-): 0.0075 % / 2.1499 % ||T1||/||T2|| : 6.7344 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 | | 0.984180 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 3 3 2 2 | 7 25 | (-) 683 | 0.051880 | | 4 1 1 1 | 4 3 2 2 | 8 25 | (-) 684 | 0.061826 | | 4 1 1 1 | 2 4 1 2 | 2 26 | (-) 686 | -0.053333 | | 4 1 1 1 | 4 4 1 2 | 4 26 | (-) 688 | 0.070222 | | 4 1 1 1 | 3 4 2 2 | 7 26 | (-) 691 | 0.060640 | | 4 1 1 1 | 1 5 1 2 | 1 27 | (-) 693 | -0.031913 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.197831 Printed all double excitations greater than 0.029376 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8290921555 Total MP2 energy: -7.8774966192 Total CC2 energy: -7.8776210618 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1438522 | 3.91442 | 31571.917 | 96.60 | | ^1A1 | 2 | 0.2456332 | 6.68402 | 53910.245 | 95.99 | | ^1A1 | 3 | 0.2654153 | 7.22232 | 58251.930 | 95.87 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1248450 | 3.39720 | 27400.304 | 99.50 | | ^3A1 | 2 | 0.2218375 | 6.03651 | 48687.700 | 99.26 | | ^3A1 | 3 | 0.2650671 | 7.21284 | 58175.509 | 98.95 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1853268 | 5.04300 | 40674.532 | 95.68 | | ^1B1 | 2 | 0.2721530 | 7.40566 | 59730.684 | 95.64 | | ^1B1 | 3 | 0.3519802 | 9.57787 | 77250.719 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1606011 | 4.37018 | 35247.870 | 99.48 | | ^3B1 | 2 | 0.2617962 | 7.12384 | 57457.632 | 98.94 | | ^3B1 | 3 | 0.3351493 | 9.11988 | 73556.777 | 99.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1853268 | 5.04300 | 40674.532 | 95.68 | | ^1B2 | 2 | 0.2721530 | 7.40566 | 59730.684 | 95.64 | | ^1B2 | 3 | 0.3519802 | 9.57787 | 77250.719 | 96.03 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1606011 | 4.37018 | 35247.870 | 99.48 | | ^3B2 | 2 | 0.2617962 | 7.12384 | 57457.632 | 98.94 | | ^3B2 | 3 | 0.3351493 | 9.11988 | 73556.777 | 99.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3464400 | 9.42711 | 76034.801 | 95.54 | | ^1A2 | 2 | 0.7121707 | 19.37915 | 156303.396 | 0.05 | | ^1A2 | 3 | 0.7778382 | 21.16605 | 170715.753 | 86.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3469332 | 9.44053 | 76143.036 | 99.19 | | ^3A2 | 2 | 0.7119843 | 19.37408 | 156262.494 | 0.00 | | ^3A2 | 3 | 0.7765151 | 21.13005 | 170425.373 | 99.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7337688213 2 ^1A1 -7.6319879076 3 ^1A1 -7.6122057362 1 ^3A1 -7.7527760919 2 ^3A1 -7.6557835764 3 ^3A1 -7.6125539389 1 ^1B1 -7.6922942538 2 ^1B1 -7.6054680359 3 ^1B1 -7.5256408847 1 ^3B1 -7.7170199458 2 ^3B1 -7.6158248240 3 ^3B1 -7.5424717205 1 ^1B2 -7.6922942538 2 ^1B2 -7.6054680359 3 ^1B2 -7.5256408847 1 ^3B2 -7.7170199458 2 ^3B2 -7.6158248240 3 ^3B2 -7.5424717205 1 ^1A2 -7.5311810141 2 ^1A2 -7.1654503838 3 ^1A2 -7.0997828506 1 ^3A2 -7.5306878608 2 ^3A2 -7.1656367447 3 ^3A2 -7.1011059197 Total SCF energy: -7.8290921555 Total RSTAR energy: -7.8776210618 Total CCSD energy: -7.8888814005 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1364362 | 3.71262 | 29944.283 | 91.98 | | ^1A1 | 2 | 0.2383109 | 6.48477 | 52303.193 | 91.61 | | ^1A1 | 3 | 0.2607939 | 7.09656 | 57237.638 | 92.31 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1230257 | 3.34770 | 27001.016 | 98.85 | | ^3A1 | 2 | 0.2185294 | 5.94649 | 47961.653 | 98.38 | | ^3A1 | 3 | 0.2599782 | 7.07437 | 57058.611 | 97.89 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1774668 | 4.82912 | 38949.459 | 91.06 | | ^1B1 | 2 | 0.2666641 | 7.25630 | 58526.010 | 91.70 | | ^1B1 | 3 | 0.3428603 | 9.32970 | 75249.136 | 91.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1566670 | 4.26312 | 34384.423 | 98.51 | | ^3B1 | 2 | 0.2575305 | 7.00776 | 56521.411 | 97.95 | | ^3B1 | 3 | 0.3287212 | 8.94496 | 72145.968 | 98.04 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1774668 | 4.82912 | 38949.459 | 91.06 | | ^1B2 | 2 | 0.2666641 | 7.25630 | 58526.010 | 91.70 | | ^1B2 | 3 | 0.3428603 | 9.32970 | 75249.136 | 91.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1566670 | 4.26312 | 34384.423 | 98.51 | | ^3B2 | 2 | 0.2575305 | 7.00776 | 56521.411 | 97.95 | | ^3B2 | 3 | 0.3287212 | 8.94496 | 72145.968 | 98.04 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3388528 | 9.22065 | 74369.582 | 91.00 | | ^1A2 | 2 | 0.5742959 | 15.62739 | 126043.388 | 2.85 | | ^1A2 | 3 | 0.7051857 | 19.18908 | 154770.374 | 7.21 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3388407 | 9.22033 | 74366.944 | 97.89 | | ^3A2 | 2 | 0.5652675 | 15.38171 | 124061.866 | 0.00 | | ^3A2 | 3 | 0.6906128 | 18.79253 | 151571.979 | 0.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7524452049 2 ^1A1 -7.6505705144 3 ^1A1 -7.6280875288 1 ^3A1 -7.7658557204 2 ^3A1 -7.6703520296 3 ^3A1 -7.6289032359 1 ^1B1 -7.7114146060 2 ^1B1 -7.6222172773 3 ^1B1 -7.5460211075 1 ^3B1 -7.7322144384 2 ^3B1 -7.6313508990 3 ^3B1 -7.5601601787 1 ^1B2 -7.7114146060 2 ^1B2 -7.6222172773 3 ^1B2 -7.5460211075 1 ^3B2 -7.7322144384 2 ^3B2 -7.6313508990 3 ^3B2 -7.5601601787 1 ^1A2 -7.5500286473 2 ^1A2 -7.3145854653 3 ^1A2 -7.1836956808 1 ^3A2 -7.5500406701 2 ^3A2 -7.3236139403 3 ^3A2 -7.1982686423 Total SCF energy: -7.8290921555 Total RSTAR energy: -7.8888814005 Total CC3 energy: -7.8890698292 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1360461 | 3.70200 | 29858.666 | 91.74 | | ^1A1 | 2 | 0.2380553 | 6.47781 | 52247.098 | 91.44 | | ^1A1 | 3 | 0.2605978 | 7.09123 | 57194.607 | 92.13 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1230230 | 3.34763 | 27000.421 | 98.82 | | ^3A1 | 2 | 0.2184302 | 5.94379 | 47939.879 | 98.34 | | ^3A1 | 3 | 0.2597845 | 7.06910 | 57016.108 | 97.84 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1771666 | 4.82095 | 38883.566 | 90.85 | | ^1B1 | 2 | 0.2664368 | 7.25011 | 58476.109 | 91.51 | | ^1B1 | 3 | 0.3426435 | 9.32380 | 75201.561 | 90.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1565487 | 4.25991 | 34358.474 | 98.46 | | ^3B1 | 2 | 0.2573587 | 7.00309 | 56483.695 | 97.90 | | ^3B1 | 3 | 0.3285749 | 8.94098 | 72113.854 | 97.99 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1771666 | 4.82095 | 38883.566 | 90.85 | | ^1B2 | 2 | 0.2664368 | 7.25011 | 58476.109 | 91.51 | | ^1B2 | 3 | 0.3426435 | 9.32380 | 75201.561 | 90.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1565487 | 4.25991 | 34358.474 | 98.46 | | ^3B2 | 2 | 0.2573587 | 7.00309 | 56483.695 | 97.90 | | ^3B2 | 3 | 0.3285749 | 8.94098 | 72113.854 | 97.99 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3386190 | 9.21429 | 74318.275 | 90.80 | | ^1A2 | 2 | 0.5658543 | 15.39768 | 124190.670 | 2.60 | | ^1A2 | 3 | 0.6968418 | 18.96203 | 152939.089 | 5.91 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3386843 | 9.21607 | 74332.600 | 97.84 | | ^3A2 | 2 | 0.5565527 | 15.14457 | 122149.198 | 0.00 | | ^3A2 | 3 | 0.6816189 | 18.54779 | 149598.063 | 0.69 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7530237340 2 ^1A1 -7.6510145315 3 ^1A1 -7.6284720211 1 ^3A1 -7.7660468594 2 ^3A1 -7.6706396685 3 ^3A1 -7.6292853260 1 ^1B1 -7.7119032659 2 ^1B1 -7.6226330700 3 ^1B1 -7.5464263034 1 ^3B1 -7.7325211028 2 ^3B1 -7.6317111745 3 ^3B1 -7.5604949294 1 ^1B2 -7.7119032659 2 ^1B2 -7.6226330700 3 ^1B2 -7.5464263034 1 ^3B2 -7.7325211028 2 ^3B2 -7.6317111745 3 ^3B2 -7.5604949294 1 ^1A2 -7.5504508509 2 ^1A2 -7.3232154949 3 ^1A2 -7.1922280612 1 ^3A2 -7.5503855791 2 ^3A2 -7.3325171258 3 ^3A2 -7.2074508958 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 629.163 108.722 Date and time (Linux) : Wed Oct 9 17:24:02 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 10 minutes 30 seconds Total wall time used in DALTON: 1 minute 49 seconds Date and time (Linux) : Wed Oct 9 17:24:02 2019 Host name : nazare076.cluster