************************************************************************ *************** Dalton - An Electronic Structure Program *************** ************************************************************************ This is output from DALTON release Dalton2017.alpha (2017) ( Web site: http://daltonprogram.org ) ---------------------------------------------------------------------------- NOTE: Dalton is an experimental code for the evaluation of molecular properties using (MC)SCF, DFT, CI, and CC wave functions. The authors accept no responsibility for the performance of the code or for the correctness of the results. The code (in whole or part) is provided under a licence and is not to be reproduced for further distribution without the written permission of the authors or their representatives. See the home page "http://daltonprogram.org" for further information. If results obtained with this code are published, the appropriate citations would be both of: K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast, L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, U. Ekstroem, T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez, L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier, C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum, H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik, M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson, P. Joergensen, J. Kauczor, S. Kirpekar, T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch, J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue, O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre, C. Neiss, C. B. Nielsen, P. Norman, J. Olsen, J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski, T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius, T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson, A. Sanchez de Meras, T. Saue, S. P. A. Sauer, B. Schimmelpfennig, K. Sneskov, A. H. Steindal, K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale, E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen, O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski and H. Agren, "The Dalton quantum chemistry program system", WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172) and Dalton, a Molecular Electronic Structure Program, Release Dalton2017.alpha (2017), see http://daltonprogram.org ---------------------------------------------------------------------------- Authors in alphabetical order (major contribution(s) in parenthesis): Kestutis Aidas, Vilnius University, Lithuania (QM/MM) Celestino Angeli, University of Ferrara, Italy (NEVPT2) Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties) Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection) Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks) Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies) Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems) Ove Christiansen, Aarhus University, Denmark (CC module) Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2) Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS) Janusz Cukras, University of Trieste, Italy (MChD in RESPONS) Paal Dahle, University of Oslo, Norway (Parallelization) Erik K. Dalskov, UNI-C, Denmark (SOPPA) Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA) Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA) Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA) Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS) Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response) Heike Fliegl, University of Oslo, Norway (CCSD(R12)) Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM) Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library) Christof Haettig, Ruhr-University Bochum, Germany (CC module) Kasper Hald, Aarhus University, Denmark (CC module) Asger Halkier, Aarhus University, Denmark (CC module) Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA) Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals) Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more) Alf Christian Hennum, University of Oslo, Norway (Parity violation) Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry) Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition) Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA) Maria Francesca Iozzi, University of Oslo, Norway (RPA) Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response) Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more) Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module) Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules) Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS) Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module) Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals) Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules) Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF) Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF) Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition) Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA) Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model) Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian) Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings) Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM) Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2) Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12)) Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM) Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS) Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules) Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM) Anders Osted, Copenhagen University, Denmark (QM/MM) Martin J. Packer, University of Sheffield, UK (SOPPA) Filip Pawlowski, Kazimierz Wielki University, Poland (CC3) Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model) Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition) Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals) Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR) Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info) Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS) Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more) Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code) Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI) Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition) Trond Saue, Paul Sabatier University, France (direct Fock matrix construction) Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors) Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module) Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM) Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model) Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model) K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF) Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation) Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D) David P. Tew, University of Bristol, England (CCSD(R12)) Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT) David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities) Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model) -------------------------------------------------------------------------------- Date and time (Linux) : Wed Oct 9 17:25:34 2019 Host name : nazare078.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIH/TZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 1 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVTZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=1.0 Atoms=1 H 0.00000000 0.0000000000 1.700 ******************************************************************* *********** 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 0.30 seconds Total CPU time used in HERMIT: 0.31 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 17:25:34 2019 Host name : nazare078.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 4 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 50 | 24 11 11 4 @ Number of basis functions 50 | 24 11 11 4 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 2 | 2 0 0 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 4 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 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 : 0.174 0.021 .-----------------------------------. | --- 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 17:25:34 2019 Host name : nazare078.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s 0.9900 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 : 0.24 seconds Total wall time used in SIRIUS : 0.03 seconds Date and time (Linux) : Wed Oct 9 17:25:34 2019 Host name : nazare078.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4458 In total frozen-core per symmetry-class: 1 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster MP2 energy : -7.8584309321530501 Iter. 1: Coupled cluster CC2 energy : -7.8584292204147692 Iter. 2: Coupled cluster CC2 energy : -7.8584870000000508 Iter. 3: Coupled cluster CC2 energy : -7.8584890708023174 Iter. 4: Coupled cluster CC2 energy : -7.8584880947086599 Iter. 5: Coupled cluster CC2 energy : -7.8584885215000746 Iter. 6: Coupled cluster CC2 energy : -7.8584885210133253 CC2 energy converged to within 0.10D-07 is -7.858488521013 Final 2-norm of the CC vector function: 3.64963156D-06 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8290921555 Total MP2 energy: -7.8584309322 Total CC2 energy: -7.8584885210 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1463603465 3.9826676225 2 0.2461853606 6.6990444341 3 0.2666849702 7.2568671859 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.712128174482961 @@ 1 2 -7.612303160414713 @@ 1 3 -7.591803550857992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.9827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6057 % Double Excitation Contribution : 3.3943 % ||T1||/||T2|| : 5.3349 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.874961 | | 1 1 | 2 1 | 2 | | 0.211669 | | 1 1 | 3 1 | 3 | | 0.362551 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.067949 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.088847 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.069865 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.067321 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.057535 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.196576 Printed all double excitations greater than 0.036847 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0065 % Double Excitation Contribution : 3.9935 % ||T1||/||T2|| : 4.9031 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.909573 | | 1 1 | 3 1 | 3 | | -0.315271 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.055250 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.094621 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.047439 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.058701 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.100130 | | 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.041174 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.056622 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9795 Printed all single excitations greater than 0.195966 Printed all double excitations greater than 0.039967 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2569 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9042 % Double Excitation Contribution : 4.0958 % ||T1||/||T2|| : 4.8389 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.425686 | | 1 1 | 2 1 | 2 | | 0.233460 | | 1 1 | 3 1 | 3 | | 0.825000 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.047619 | | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.076060 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.048124 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.076797 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.064772 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.073556 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.058897 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.195861 Printed all double excitations greater than 0.040476 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1267065350 3.4478602070 2 0.2221034954 6.0437435464 3 0.2663548128 7.2478831462 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.731781985968317 @@ 1 2 -7.636385025660894 @@ 1 3 -7.592133708254061 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.5260 % Double Excitation Contribution (+/-): 0.0000 % / 0.4740 % ||T1||/||T2|| : 14.4909 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.825860 | | 1 1 | 2 1 | 2 | | 0.360754 | | 1 1 | 3 1 | 3 | | 0.299698 | | 1 1 | 4 1 | 4 | | -0.203547 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.023850 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.026739 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.028904 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.015082 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.028040 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.199525 Printed all double excitations greater than 0.013769 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.0437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2674 % Double Excitation Contribution (+/-): 0.0000 % / 0.7326 % ||T1||/||T2|| : 11.6408 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.309171 | | 1 1 | 2 1 | 2 | | 0.783068 | | 1 1 | 3 1 | 3 | | -0.369521 | | 1 1 | 6 1 | 6 | | 0.327787 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.045920 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.017614 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.021393 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.022642 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.030016 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.025982 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.199266 Printed all double excitations greater than 0.017118 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2479 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9662 % Double Excitation Contribution (+/-): 0.0000 % / 1.0338 % ||T1||/||T2|| : 9.7841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.444861 | | 1 1 | 3 1 | 3 | | 0.839198 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.038992 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.028643 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.024477 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.029826 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.039873 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.032171 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.035863 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.028914 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.198963 Printed all double excitations greater than 0.020335 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1867874809 5.0827459094 2 0.2733585004 7.4384631805 3 0.3527477283 9.5987539628 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.671701040077286 @@ 2 2 -7.585130020648372 @@ 2 3 -7.505740792755093 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6814 % Double Excitation Contribution : 4.3186 % ||T1||/||T2|| : 4.7070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.795458 | | 2 1 | 2 1 | 2 | | -0.541838 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072049 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081495 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068641 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073523 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.057167 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047106 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044220 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 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 : 7.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6620 % Double Excitation Contribution : 4.3380 % ||T1||/||T2|| : 4.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.560531 | | 2 1 | 2 1 | 2 | | 0.768854 | | 2 1 | 4 1 | 4 | | 0.215190 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054958 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.074113 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.042480 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.065879 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060154 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.067036 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.063966 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.065506 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.058156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0455 % Double Excitation Contribution : 3.9545 % ||T1||/||T2|| : 4.9282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.966199 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060713 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085035 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064780 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.098968 | | 2 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.045476 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196006 Printed all double excitations greater than 0.039772 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615156619 4.3950647310 2 0.2624992910 7.1429690630 3 0.3360094477 9.1432821798 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.696972859146286 @@ 2 2 -7.595989229985020 @@ 2 3 -7.522479073302293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4941 % Double Excitation Contribution (+/-): 0.0000 % / 0.5059 % ||T1||/||T2|| : 14.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.682918 | | 2 1 | 2 1 | 2 | | -0.633428 | | 2 1 | 3 1 | 3 | | 0.263927 | | 2 1 | 4 1 | 4 | | -0.217294 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020442 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026922 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020925 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.027471 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.021351 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016176 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017325 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9538 % Double Excitation Contribution (+/-): 0.0000 % / 1.0462 % ||T1||/||T2|| : 9.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.715968 | | 2 1 | 2 1 | 2 | | 0.613705 | | 2 1 | 4 1 | 4 | | 0.240012 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033527 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042104 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031643 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041568 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027946 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022283 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.027735 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.024273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2302 % Double Excitation Contribution (+/-): 0.0000 % / 0.7698 % ||T1||/||T2|| : 11.3533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.342262 | | 2 1 | 3 1 | 3 | | 0.922384 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019686 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020414 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032213 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035600 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029528 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032566 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017548 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1867874809 5.0827459094 2 0.2733585004 7.4384631805 3 0.3527477283 9.5987539628 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.671701040077286 @@ 3 2 -7.585130020648370 @@ 3 3 -7.505740792755095 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6814 % Double Excitation Contribution : 4.3186 % ||T1||/||T2|| : 4.7070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.795458 | | 3 1 | 2 1 | 2 | | -0.541838 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.072049 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081495 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.068641 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.073523 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.057167 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.047106 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.044220 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.050132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 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 : 7.4385 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6620 % Double Excitation Contribution : 4.3380 % ||T1||/||T2|| : 4.6960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.560531 | | 3 1 | 2 1 | 2 | | 0.768854 | | 3 1 | 4 1 | 4 | | 0.215190 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.054958 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.074113 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.042480 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.065879 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.060154 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.067036 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.063966 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.065506 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.058156 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.195614 Printed all double excitations greater than 0.041656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.5988 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0455 % Double Excitation Contribution : 3.9545 % ||T1||/||T2|| : 4.9282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.966199 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.060713 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.085035 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.064780 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.098968 | | 3 1 1 1 | 7 5 1 1 | 7 5 | 51 | -0.045476 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.065207 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.196006 Printed all double excitations greater than 0.039772 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 2 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1615156619 4.3950647310 2 0.2624992910 7.1429690630 3 0.3360094477 9.1432821798 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.696972859146286 @@ 3 2 -7.595989229985019 @@ 3 3 -7.522479073302294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3951 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4941 % Double Excitation Contribution (+/-): 0.0000 % / 0.5059 % ||T1||/||T2|| : 14.0241 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.682918 | | 3 1 | 2 1 | 2 | | -0.633428 | | 3 1 | 3 1 | 3 | | 0.263927 | | 3 1 | 4 1 | 4 | | -0.217294 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.020442 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.026922 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.020925 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.027471 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.021351 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.016176 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.017325 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.016308 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.199493 Printed all double excitations greater than 0.014225 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1430 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9538 % Double Excitation Contribution (+/-): 0.0000 % / 1.0462 % ||T1||/||T2|| : 9.7253 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.715968 | | 3 1 | 2 1 | 2 | | 0.613705 | | 3 1 | 4 1 | 4 | | 0.240012 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033527 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042104 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.031643 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.041568 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.027946 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.022283 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.027735 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.024273 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9773 Printed all single excitations greater than 0.198951 Printed all double excitations greater than 0.020457 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.1433 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2302 % Double Excitation Contribution (+/-): 0.0000 % / 0.7698 % ||T1||/||T2|| : 11.3533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.342262 | | 3 1 | 3 1 | 3 | | 0.922384 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.019686 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.020414 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.032213 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.035600 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.029528 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.032566 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.028633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9868 Printed all single excitations greater than 0.199229 Printed all double excitations greater than 0.017548 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 16 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3471802303 9.4472546367 2 0.7121719094 19.3791834506 3 0.7788922814 21.1947371267 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.511308290716180 @@ 4 2 -7.146316611600403 @@ 4 3 -7.079596239637631 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5545 % Double Excitation Contribution : 4.4455 % ||T1||/||T2|| : 4.6363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.973689 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.078551 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.090051 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.082981 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.085035 | | 4 1 1 1 | 3 2 1 1 | 3 2 | 128 | -0.042283 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.066972 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.195504 Printed all double excitations greater than 0.042169 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 19.3792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0540 % Double Excitation Contribution : 99.9460 % ||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 1 | 1 | | 0.022331 | | 4 1 | 3 1 | 3 | | 0.005830 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.999666 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9999 Printed all single excitations greater than 0.004646 Printed all double excitations greater than 0.199946 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1947 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1915 % Double Excitation Contribution : 13.8085 % ||T1||/||T2|| : 2.4984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.700308 | | 4 1 | 3 1 | 3 | | 0.603253 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.186724 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | -0.186744 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.122522 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.185679 Printed all double excitations greater than 0.074320 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 1 Start vector guessed from diagonal ... selected element no.214 Start vector guessed from diagonal ... selected element no.225 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3476715915 9.4606252559 2 0.7119843171 19.3740788050 3 0.7773753621 21.1534596541 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.510816929488131 @@ 4 2 -7.146504203879916 @@ 4 3 -7.081113158890967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.4606 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.2080 % Double Excitation Contribution (+/-): 0.0000 % / 0.7920 % ||T1||/||T2|| : 11.1918 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.990953 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.032941 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.040637 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.033573 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.040975 | | 4 1 1 1 | 3 2 1 1 | 3 2 | (-) 128 | 0.017850 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.033385 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9945 Printed all single excitations greater than 0.199206 Printed all double excitations greater than 0.017799 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 1 1 | 1 1 | (-) 1 | 1.000000 | +=============================================================================+ Norm of Printed Amplitude Vector : 1.0000 Printed all single excitations greater than 0.001000 Printed all double excitations greater than 0.200000 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 21.1535 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.0546 % Double Excitation Contribution (+/-): 0.0000 % / 0.9454 % ||T1||/||T2|| : 10.2362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | -0.638337 | | 4 1 | 3 1 | 3 | | -0.758900 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037522 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | -0.037545 | | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | -0.026455 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | -0.024492 | | 4 1 1 1 | 4 6 1 1 | 4 6 | (-) 145 | -0.019746 | | 4 1 1 1 | 2 7 1 1 | 2 7 | (-) 147 | 0.020257 | | 4 1 1 1 | 2 13 1 1 | 2 13 | (-) 171 | -0.019485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9943 Printed all single excitations greater than 0.199052 Printed all double excitations greater than 0.019446 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.8584885210133253 Iter. 1: Coupled cluster CCSD energy : -7.8642882570450885 Iter. 2: Coupled cluster CCSD energy : -7.8672171756547815 Iter. 3: Coupled cluster CCSD energy : -7.8673104278630346 Iter. 4: Coupled cluster CCSD energy : -7.8673593245909483 Iter. 5: Coupled cluster CCSD energy : -7.8673573344632999 Iter. 6: Coupled cluster CCSD energy : -7.8673590371664828 Iter. 7: Coupled cluster CCSD energy : -7.8673620984155805 Iter. 8: Coupled cluster CCSD energy : -7.8673624723859588 Iter. 9: Coupled cluster CCSD energy : -7.8673623295175350 Iter. 10: Coupled cluster CCSD energy : -7.8673622704431390 Iter. 11: Coupled cluster CCSD energy : -7.8673622519703423 Iter. 12: Coupled cluster CCSD energy : -7.8673622666535907 Iter. 13: Coupled cluster CCSD energy : -7.8673622706089636 CCSD energy converged to within 0.10D-07 is -7.867362270609 Final 2-norm of the CC vector function: 1.12176329D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8290921555 Total RSTAR energy: -7.8584885210 Total CCSD energy: -7.8673622706 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1379306621 3.7532842399 2 0.2378727086 6.4728456662 3 0.2611519684 7.1063065481 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.729431608540391 @@ 1 2 -7.629489562028482 @@ 1 3 -7.606210302254075 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4515 % Double Excitation Contribution : 8.5485 % ||T1||/||T2|| : 3.2708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.847799 | | 1 1 | 2 1 | 2 | | 0.215810 | | 1 1 | 3 1 | 3 | | 0.353045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191261 Printed all double excitations greater than 0.058476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2536 % Double Excitation Contribution : 8.7464 % ||T1||/||T2|| : 3.2301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.875002 | | 1 1 | 3 1 | 3 | | -0.330956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191054 Printed all double excitations greater than 0.059149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9231 % Double Excitation Contribution : 8.0769 % ||T1||/||T2|| : 3.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.426067 | | 1 1 | 2 1 | 2 | | 0.246885 | | 1 1 | 3 1 | 3 | | 0.796548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083089 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067459 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102137 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090647 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.112581 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.191753 Printed all double excitations greater than 0.056840 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1246874023 3.3929168111 2 0.2181424106 5.9359569482 3 0.2604148718 7.0862491299 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.742674868274879 @@ 1 2 -7.649219859978523 @@ 1 3 -7.606947398832415 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8110 % Double Excitation Contribution (+/-): 0.0000 % / 1.1890 % ||T1||/||T2|| : 9.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.834455 | | 1 1 | 2 1 | 2 | | 0.338144 | | 1 1 | 3 1 | 3 | | 0.312237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2936 % Double Excitation Contribution (+/-): 0.0000 % / 1.7064 % ||T1||/||T2|| : 7.5896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.254331 | | 1 1 | 2 1 | 2 | | 0.800736 | | 1 1 | 3 1 | 3 | | -0.369180 | | 1 1 | 6 1 | 6 | | 0.323351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7882 % Double Excitation Contribution (+/-): 0.0000 % / 2.2118 % ||T1||/||T2|| : 6.6493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.448732 | | 1 1 | 2 1 | 2 | | 0.207765 | | 1 1 | 3 1 | 3 | | 0.825504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042786 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.045513 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032438 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.041860 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032633 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051506 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045600 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.057840 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029744 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1780160884 4.8440641762 2 0.2669615928 7.2643944722 3 0.3427369739 9.3263474803 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.689346182238714 @@ 2 2 -7.600400677765043 @@ 2 3 -7.524625296689737 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6183 % Double Excitation Contribution : 9.3817 % ||T1||/||T2|| : 3.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.763875 | | 2 1 | 2 1 | 2 | | -0.538485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2898 % Double Excitation Contribution : 8.7102 % ||T1||/||T2|| : 3.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.565675 | | 2 1 | 2 1 | 2 | | 0.737331 | | 2 1 | 4 1 | 4 | | 0.209281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191091 Printed all double excitations greater than 0.059026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7301 % Double Excitation Contribution : 9.2699 % ||T1||/||T2|| : 3.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.934992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.060893 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1572238821 4.2782794622 2 0.2574910955 7.0066891305 3 0.3287814699 8.9465988975 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.710138388529426 @@ 2 2 -7.609871175102289 @@ 2 3 -7.538580800747284 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.0000 % / 1.5682 % ||T1||/||T2|| : 7.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.689018 | | 2 1 | 2 1 | 2 | | -0.626388 | | 2 1 | 3 1 | 3 | | 0.254836 | | 2 1 | 4 1 | 4 | | -0.207696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8652 % Double Excitation Contribution (+/-): 0.0000 % / 2.1348 % ||T1||/||T2|| : 6.7706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.698991 | | 2 1 | 2 1 | 2 | | 0.625616 | | 2 1 | 4 1 | 4 | | 0.242477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.320286 | | 2 1 | 3 1 | 3 | | 0.923456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1780160884 4.8440641762 2 0.2669615928 7.2643944722 3 0.3427369739 9.3263474803 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.689346182238713 @@ 3 2 -7.600400677765041 @@ 3 3 -7.524625296689741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6183 % Double Excitation Contribution : 9.3817 % ||T1||/||T2|| : 3.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.763875 | | 3 1 | 2 1 | 2 | | -0.538485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2898 % Double Excitation Contribution : 8.7102 % ||T1||/||T2|| : 3.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.565675 | | 3 1 | 2 1 | 2 | | 0.737331 | | 3 1 | 4 1 | 4 | | 0.209281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191091 Printed all double excitations greater than 0.059026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7301 % Double Excitation Contribution : 9.2699 % ||T1||/||T2|| : 3.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.934992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.060893 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1572238821 4.2782794622 2 0.2574910955 7.0066891305 3 0.3287814699 8.9465988975 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.710138388529425 @@ 3 2 -7.609871175102287 @@ 3 3 -7.538580800747285 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.0000 % / 1.5682 % ||T1||/||T2|| : 7.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.689018 | | 3 1 | 2 1 | 2 | | -0.626388 | | 3 1 | 3 1 | 3 | | 0.254836 | | 3 1 | 4 1 | 4 | | -0.207696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8652 % Double Excitation Contribution (+/-): 0.0000 % / 2.1348 % ||T1||/||T2|| : 6.7706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.698991 | | 3 1 | 2 1 | 2 | | 0.625616 | | 3 1 | 4 1 | 4 | | 0.242477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.320286 | | 3 1 | 3 1 | 3 | | 0.923456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3386571305 9.2153292931 2 0.5704199050 15.5219151952 3 0.7012323318 19.0815024022 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.528705140122988 @@ 4 2 -7.296942365638736 @@ 4 3 -7.166129938765620 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6082 % Double Excitation Contribution : 9.3918 % ||T1||/||T2|| : 3.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.947563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 | | 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.190377 Printed all double excitations greater than 0.061292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8161 % Double Excitation Contribution : 97.1839 % ||T1||/||T2|| : 0.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.060761 | | 4 1 | 2 1 | 2 | | -0.059490 | | 4 1 | 3 1 | 3 | | -0.144441 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8484 Printed all single excitations greater than 0.033563 Printed all double excitations greater than 0.197164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7378 % Double Excitation Contribution : 93.2622 % ||T1||/||T2|| : 0.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.130457 | | 4 1 | 3 1 | 3 | | 0.220416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.463843 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.245790 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.245735 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.416632 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.197337 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.228590 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.197332 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.228593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8704 Printed all single excitations greater than 0.051915 Printed all double excitations greater than 0.193145 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3387629757 9.2182094869 2 0.5616241508 15.2825705492 3 0.6865649192 18.6823818011 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.528599294945802 @@ 4 2 -7.305738119802864 @@ 4 3 -7.180797351421004 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7926 % Double Excitation Contribution (+/-): 0.0000 % / 2.2074 % ||T1||/||T2|| : 6.6560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197780 Printed all double excitations greater than 0.029714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.281760 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8585 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 : 18.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7472 % Double Excitation Contribution (+/-): 0.0000 % / 99.2528 % ||T1||/||T2|| : 0.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.017430 | | 4 1 | 2 1 | 2 | | 0.067664 | | 4 1 | 3 1 | 3 | | 0.050836 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503944 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.265852 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.350690 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503944 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.265852 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.350690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.017288 Printed all double excitations greater than 0.199251 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 22 Number of t2 amplitudes : 395 Total number of amplitudes in ccsd : 417 Iter. 1: Coupled cluster RSTAR energy : -7.8673622706089636 Iter. 1: Coupled cluster CC3 energy : -7.8673622694415579 CC3 energy converged to within 0.10D-07 is -7.867362269442 Final 2-norm of the CC vector function: 5.57946447D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -7.8290921555 Total RSTAR energy: -7.8673622706 Total CC3 energy: -7.8673622694 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 417 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.261152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1379306640 3.7532842934 2 0.2378727095 6.4728456925 3 0.2611519686 7.1063065561 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.729431605407293 @@ 1 2 -7.629489559894830 @@ 1 3 -7.606210300792642 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4515 % Double Excitation Contribution : 8.5485 % ||T1||/||T2|| : 3.2708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.847799 | | 1 1 | 2 1 | 2 | | 0.215810 | | 1 1 | 3 1 | 3 | | 0.353045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191261 Printed all double excitations greater than 0.058476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2536 % Double Excitation Contribution : 8.7464 % ||T1||/||T2|| : 3.2301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.875002 | | 1 1 | 3 1 | 3 | | -0.330956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191054 Printed all double excitations greater than 0.059149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9231 % Double Excitation Contribution : 8.0769 % ||T1||/||T2|| : 3.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.426067 | | 1 1 | 2 1 | 2 | | 0.246885 | | 1 1 | 3 1 | 3 | | 0.796548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083089 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067459 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102137 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090647 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.112581 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.191753 Printed all double excitations greater than 0.056840 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= 0.261152 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137931 3.753284 2 0.237873 6.472846 3 0.261152 7.106307 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 -7.606210300792643 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4515 % Double Excitation Contribution : 8.5485 % ||T1||/||T2|| : 3.2708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.847799 | | 1 1 | 2 1 | 2 | | 0.215810 | | 1 1 | 3 1 | 3 | | 0.353045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191261 Printed all double excitations greater than 0.058476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2536 % Double Excitation Contribution : 8.7464 % ||T1||/||T2|| : 3.2301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.875002 | | 1 1 | 3 1 | 3 | | -0.330956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191054 Printed all double excitations greater than 0.059149 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1063 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.9231 % Double Excitation Contribution : 8.0769 % ||T1||/||T2|| : 3.3736 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.426067 | | 1 1 | 2 1 | 2 | | 0.246885 | | 1 1 | 3 1 | 3 | | 0.796548 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.083089 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.067459 | | 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.102137 | | 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.090647 | | 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.112581 | | 1 1 1 1 | 9 3 1 1 | 9 3 | 39 | -0.100495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9643 Printed all single excitations greater than 0.191753 Printed all double excitations greater than 0.056840 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= 0.237873 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137931 3.753284 2 0.237873 6.472846 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.629489559894831 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4515 % Double Excitation Contribution : 8.5485 % ||T1||/||T2|| : 3.2708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.847799 | | 1 1 | 2 1 | 2 | | 0.215810 | | 1 1 | 3 1 | 3 | | 0.353045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191261 Printed all double excitations greater than 0.058476 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.4728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2536 % Double Excitation Contribution : 8.7464 % ||T1||/||T2|| : 3.2301 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 1 | 2 | | 0.875002 | | 1 1 | 3 1 | 3 | | -0.330956 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.081591 | | 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | -0.116171 | | 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.091681 | | 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.156279 | | 1 1 1 1 | 9 2 1 1 | 9 2 | 38 | -0.105421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9692 Printed all single excitations greater than 0.191054 Printed all double excitations greater than 0.059149 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137931 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137931 3.753284 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.729431605407294 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4515 % Double Excitation Contribution : 8.5485 % ||T1||/||T2|| : 3.2708 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.847799 | | 1 1 | 2 1 | 2 | | 0.215810 | | 1 1 | 3 1 | 3 | | 0.353045 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.090241 | | 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.128140 | | 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.107815 | | 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.119403 | | 1 1 1 1 | 9 1 1 1 | 9 1 | 37 | -0.105784 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.191261 Printed all double excitations greater than 0.058476 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 812 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.260415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1246874008 3.3929167694 2 0.2181424118 5.9359569808 3 0.2604148734 7.0862491729 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -7.742674868637106 @@ 1 2 -7.649219857611576 @@ 1 3 -7.606947396085126 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8110 % Double Excitation Contribution (+/-): 0.0000 % / 1.1890 % ||T1||/||T2|| : 9.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.834455 | | 1 1 | 2 1 | 2 | | 0.338144 | | 1 1 | 3 1 | 3 | | 0.312237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2936 % Double Excitation Contribution (+/-): 0.0000 % / 1.7064 % ||T1||/||T2|| : 7.5896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.254331 | | 1 1 | 2 1 | 2 | | 0.800736 | | 1 1 | 3 1 | 3 | | -0.369180 | | 1 1 | 6 1 | 6 | | 0.323351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7882 % Double Excitation Contribution (+/-): 0.0000 % / 2.2118 % ||T1||/||T2|| : 6.6493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.448732 | | 1 1 | 2 1 | 2 | | 0.207765 | | 1 1 | 3 1 | 3 | | 0.825504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042786 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.045513 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032438 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.041860 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032633 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051506 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045600 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.057840 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029744 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= 0.260415 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124687 3.392917 2 0.218142 5.935957 3 0.260415 7.086249 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 -7.606947396085127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8110 % Double Excitation Contribution (+/-): 0.0000 % / 1.1890 % ||T1||/||T2|| : 9.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.834455 | | 1 1 | 2 1 | 2 | | 0.338144 | | 1 1 | 3 1 | 3 | | 0.312237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2936 % Double Excitation Contribution (+/-): 0.0000 % / 1.7064 % ||T1||/||T2|| : 7.5896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.254331 | | 1 1 | 2 1 | 2 | | 0.800736 | | 1 1 | 3 1 | 3 | | -0.369180 | | 1 1 | 6 1 | 6 | | 0.323351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026126 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0862 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7882 % Double Excitation Contribution (+/-): 0.0000 % / 2.2118 % ||T1||/||T2|| : 6.6493 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.448732 | | 1 1 | 2 1 | 2 | | 0.207765 | | 1 1 | 3 1 | 3 | | 0.825504 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042786 | | 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.045513 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.032438 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.041860 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | 0.032633 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.051506 | | 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.045600 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.057840 | | 1 1 1 1 | 9 3 1 1 | 9 3 | (-) 39 | -0.050688 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.197776 Printed all double excitations greater than 0.029744 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= 0.218142 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124687 3.392917 2 0.218142 5.935957 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -7.649219857611576 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8110 % Double Excitation Contribution (+/-): 0.0000 % / 1.1890 % ||T1||/||T2|| : 9.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.834455 | | 1 1 | 2 1 | 2 | | 0.338144 | | 1 1 | 3 1 | 3 | | 0.312237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021808 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.2936 % Double Excitation Contribution (+/-): 0.0000 % / 1.7064 % ||T1||/||T2|| : 7.5896 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | -0.254331 | | 1 1 | 2 1 | 2 | | 0.800736 | | 1 1 | 3 1 | 3 | | -0.369180 | | 1 1 | 6 1 | 6 | | 0.323351 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060287 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.035468 | | 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.026435 | | 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.036014 | | 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.042273 | | 1 1 1 1 | 9 2 1 1 | 9 2 | (-) 38 | -0.045537 | | 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.029063 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.198286 Printed all double excitations greater than 0.026126 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.124687 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.124687 3.392917 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -7.742674868637105 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.3929 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.8110 % Double Excitation Contribution (+/-): 0.0000 % / 1.1890 % ||T1||/||T2|| : 9.1162 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 1 | 1 | | 0.834455 | | 1 1 | 2 1 | 2 | | 0.338144 | | 1 1 | 3 1 | 3 | | 0.312237 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.034240 | | 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.037077 | | 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048622 | | 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.021958 | | 1 1 1 1 | 9 1 1 1 | 9 1 | (-) 37 | -0.047300 | | 1 1 1 1 | 11 1 1 1 | 11 1 | (-) 56 | 0.023294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9572 Printed all single excitations greater than 0.198807 Printed all double excitations greater than 0.021808 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.342737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1780160883 4.8440641734 2 0.2669615927 7.2643944675 3 0.3427369737 9.3263474739 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.689346181174161 @@ 2 2 -7.600400676770669 @@ 2 3 -7.524625295758378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6183 % Double Excitation Contribution : 9.3817 % ||T1||/||T2|| : 3.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.763875 | | 2 1 | 2 1 | 2 | | -0.538485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2898 % Double Excitation Contribution : 8.7102 % ||T1||/||T2|| : 3.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.565675 | | 2 1 | 2 1 | 2 | | 0.737331 | | 2 1 | 4 1 | 4 | | 0.209281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191091 Printed all double excitations greater than 0.059026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7301 % Double Excitation Contribution : 9.2699 % ||T1||/||T2|| : 3.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.934992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.060893 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= 0.342737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178016 4.844064 2 0.266962 7.264394 3 0.342737 9.326347 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 -7.524625295758378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6183 % Double Excitation Contribution : 9.3817 % ||T1||/||T2|| : 3.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.763875 | | 2 1 | 2 1 | 2 | | -0.538485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2898 % Double Excitation Contribution : 8.7102 % ||T1||/||T2|| : 3.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.565675 | | 2 1 | 2 1 | 2 | | 0.737331 | | 2 1 | 4 1 | 4 | | 0.209281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191091 Printed all double excitations greater than 0.059026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7301 % Double Excitation Contribution : 9.2699 % ||T1||/||T2|| : 3.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 1 | 3 | | 0.934992 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 | | 2 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 | | 2 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 | | 2 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 | | 2 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 | | 2 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.060893 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= 0.266962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178016 4.844064 2 0.266962 7.264394 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.600400676770669 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6183 % Double Excitation Contribution : 9.3817 % ||T1||/||T2|| : 3.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.763875 | | 2 1 | 2 1 | 2 | | -0.538485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2898 % Double Excitation Contribution : 8.7102 % ||T1||/||T2|| : 3.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.565675 | | 2 1 | 2 1 | 2 | | 0.737331 | | 2 1 | 4 1 | 4 | | 0.209281 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191091 Printed all double excitations greater than 0.059026 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178016 4.844064 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.689346181174161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6183 % Double Excitation Contribution : 9.3817 % ||T1||/||T2|| : 3.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.763875 | | 2 1 | 2 1 | 2 | | -0.538485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 | | 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 | | 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 | | 2 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 | | 2 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 | | 2 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 | | 2 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 | | 2 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 | | 2 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 | | 2 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061259 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.328781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1572238827 4.2782794804 2 0.2574910970 7.0066891706 3 0.3287814714 8.9465989383 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -7.710138386695973 @@ 2 2 -7.609871172460786 @@ 2 3 -7.538580798080226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.0000 % / 1.5682 % ||T1||/||T2|| : 7.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.689018 | | 2 1 | 2 1 | 2 | | -0.626388 | | 2 1 | 3 1 | 3 | | 0.254836 | | 2 1 | 4 1 | 4 | | -0.207696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8652 % Double Excitation Contribution (+/-): 0.0000 % / 2.1348 % ||T1||/||T2|| : 6.7706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.698991 | | 2 1 | 2 1 | 2 | | 0.625616 | | 2 1 | 4 1 | 4 | | 0.242477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.320286 | | 2 1 | 3 1 | 3 | | 0.923456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 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= 0.328781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157224 4.278279 2 0.257491 7.006689 3 0.328781 8.946599 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 -7.538580798080226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.0000 % / 1.5682 % ||T1||/||T2|| : 7.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.689018 | | 2 1 | 2 1 | 2 | | -0.626388 | | 2 1 | 3 1 | 3 | | 0.254836 | | 2 1 | 4 1 | 4 | | -0.207696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8652 % Double Excitation Contribution (+/-): 0.0000 % / 2.1348 % ||T1||/||T2|| : 6.7706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.698991 | | 2 1 | 2 1 | 2 | | 0.625616 | | 2 1 | 4 1 | 4 | | 0.242477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 2 1 | 2 | | 0.320286 | | 2 1 | 3 1 | 3 | | 0.923456 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 | | 2 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 | | 2 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 | | 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 | | 2 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 | | 2 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 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= 0.257491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157224 4.278279 2 0.257491 7.006689 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -7.609871172460786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.0000 % / 1.5682 % ||T1||/||T2|| : 7.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.689018 | | 2 1 | 2 1 | 2 | | -0.626388 | | 2 1 | 3 1 | 3 | | 0.254836 | | 2 1 | 4 1 | 4 | | -0.207696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8652 % Double Excitation Contribution (+/-): 0.0000 % / 2.1348 % ||T1||/||T2|| : 6.7706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.698991 | | 2 1 | 2 1 | 2 | | 0.625616 | | 2 1 | 4 1 | 4 | | 0.242477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029222 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157224 4.278279 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -7.710138386695973 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.0000 % / 1.5682 % ||T1||/||T2|| : 7.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 1 | 1 | | 0.689018 | | 2 1 | 2 1 | 2 | | -0.626388 | | 2 1 | 3 1 | 3 | | 0.254836 | | 2 1 | 4 1 | 4 | | -0.207696 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 | | 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 | | 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 | | 2 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 | | 2 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 | | 2 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 | | 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 | | 2 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 | | 2 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 | | 2 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 297 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.342737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1780160883 4.8440641734 2 0.2669615927 7.2643944675 3 0.3427369737 9.3263474739 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.689346181174162 @@ 3 2 -7.600400676770674 @@ 3 3 -7.524625295758379 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6183 % Double Excitation Contribution : 9.3817 % ||T1||/||T2|| : 3.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.763875 | | 3 1 | 2 1 | 2 | | -0.538485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2898 % Double Excitation Contribution : 8.7102 % ||T1||/||T2|| : 3.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.565675 | | 3 1 | 2 1 | 2 | | 0.737331 | | 3 1 | 4 1 | 4 | | 0.209281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191091 Printed all double excitations greater than 0.059026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7301 % Double Excitation Contribution : 9.2699 % ||T1||/||T2|| : 3.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.934992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.060893 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= 0.342737 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178016 4.844064 2 0.266962 7.264394 3 0.342737 9.326347 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 -7.524625295758378 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6183 % Double Excitation Contribution : 9.3817 % ||T1||/||T2|| : 3.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.763875 | | 3 1 | 2 1 | 2 | | -0.538485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2898 % Double Excitation Contribution : 8.7102 % ||T1||/||T2|| : 3.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.565675 | | 3 1 | 2 1 | 2 | | 0.737331 | | 3 1 | 4 1 | 4 | | 0.209281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191091 Printed all double excitations greater than 0.059026 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.3263 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7301 % Double Excitation Contribution : 9.2699 % ||T1||/||T2|| : 3.1285 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 1 | 3 | | 0.934992 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 1 1 | 1 5 | 45 | -0.096994 | | 3 1 1 1 | 2 5 1 1 | 2 5 | 46 | -0.126634 | | 3 1 1 1 | 4 5 1 1 | 4 5 | 48 | 0.101731 | | 3 1 1 1 | 6 5 1 1 | 6 5 | 50 | -0.155957 | | 3 1 1 1 | 9 5 1 1 | 9 5 | 53 | -0.119442 | | 3 1 1 1 | 11 5 1 1 | 11 5 | 55 | 0.070432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190505 Printed all double excitations greater than 0.060893 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= 0.266962 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178016 4.844064 2 0.266962 7.264394 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.600400676770674 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6183 % Double Excitation Contribution : 9.3817 % ||T1||/||T2|| : 3.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.763875 | | 3 1 | 2 1 | 2 | | -0.538485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061259 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2898 % Double Excitation Contribution : 8.7102 % ||T1||/||T2|| : 3.2374 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.565675 | | 3 1 | 2 1 | 2 | | 0.737331 | | 3 1 | 4 1 | 4 | | 0.209281 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.061061 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.078624 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.059170 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.092638 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.071715 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | -0.084134 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | -0.091660 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | 0.088773 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | -0.103097 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | -0.095171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.191091 Printed all double excitations greater than 0.059026 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.178016 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.178016 4.844064 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.689346181174162 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.8441 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6183 % Double Excitation Contribution : 9.3817 % ||T1||/||T2|| : 3.1079 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.763875 | | 3 1 | 2 1 | 2 | | -0.538485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.089918 | | 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.102932 | | 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.090679 | | 3 1 1 1 | 6 1 1 1 | 6 1 | 6 | -0.114422 | | 3 1 1 1 | 9 1 1 1 | 9 1 | 9 | -0.098641 | | 3 1 1 1 | 1 3 1 1 | 1 3 | 23 | 0.069443 | | 3 1 1 1 | 2 3 1 1 | 2 3 | 24 | 0.073204 | | 3 1 1 1 | 4 3 1 1 | 4 3 | 26 | -0.070964 | | 3 1 1 1 | 6 3 1 1 | 6 3 | 28 | 0.074395 | | 3 1 1 1 | 9 3 1 1 | 9 3 | 31 | 0.070279 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9741 Printed all single excitations greater than 0.190387 Printed all double excitations greater than 0.061259 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 583 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.328781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1572238827 4.2782794804 2 0.2574910970 7.0066891706 3 0.3287814714 8.9465989383 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -7.710138386695975 @@ 3 2 -7.609871172460790 @@ 3 3 -7.538580798080226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.0000 % / 1.5682 % ||T1||/||T2|| : 7.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.689018 | | 3 1 | 2 1 | 2 | | -0.626388 | | 3 1 | 3 1 | 3 | | 0.254836 | | 3 1 | 4 1 | 4 | | -0.207696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8652 % Double Excitation Contribution (+/-): 0.0000 % / 2.1348 % ||T1||/||T2|| : 6.7706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.698991 | | 3 1 | 2 1 | 2 | | 0.625616 | | 3 1 | 4 1 | 4 | | 0.242477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.320286 | | 3 1 | 3 1 | 3 | | 0.923456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 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= 0.328781 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157224 4.278279 2 0.257491 7.006689 3 0.328781 8.946599 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 -7.538580798080226 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.0000 % / 1.5682 % ||T1||/||T2|| : 7.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.689018 | | 3 1 | 2 1 | 2 | | -0.626388 | | 3 1 | 3 1 | 3 | | 0.254836 | | 3 1 | 4 1 | 4 | | -0.207696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8652 % Double Excitation Contribution (+/-): 0.0000 % / 2.1348 % ||T1||/||T2|| : 6.7706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.698991 | | 3 1 | 2 1 | 2 | | 0.625616 | | 3 1 | 4 1 | 4 | | 0.242477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029222 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.9466 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9389 % Double Excitation Contribution (+/-): 0.0000 % / 2.0611 % ||T1||/||T2|| : 6.8933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 2 1 | 2 | | 0.320286 | | 3 1 | 3 1 | 3 | | 0.923456 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.029969 | | 3 1 1 1 | 1 5 1 1 | 1 5 | (-) 45 | 0.051776 | | 3 1 1 1 | 2 5 1 1 | 2 5 | (-) 46 | 0.055793 | | 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 48 | -0.047222 | | 3 1 1 1 | 6 5 1 1 | 6 5 | (-) 50 | 0.060081 | | 3 1 1 1 | 9 5 1 1 | 9 5 | (-) 53 | 0.053306 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9853 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028713 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= 0.257491 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157224 4.278279 2 0.257491 7.006689 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -7.609871172460791 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.0000 % / 1.5682 % ||T1||/||T2|| : 7.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.689018 | | 3 1 | 2 1 | 2 | | -0.626388 | | 3 1 | 3 1 | 3 | | 0.254836 | | 3 1 | 4 1 | 4 | | -0.207696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8652 % Double Excitation Contribution (+/-): 0.0000 % / 2.1348 % ||T1||/||T2|| : 6.7706 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.698991 | | 3 1 | 2 1 | 2 | | 0.625616 | | 3 1 | 4 1 | 4 | | 0.242477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.040352 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.048298 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041316 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.058055 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.047979 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | 0.031463 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.038000 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | -0.030178 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | 0.040303 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | 0.033447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.197854 Printed all double excitations greater than 0.029222 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157224 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157224 4.278279 Converged root to diff. -0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -7.710138386695975 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2783 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4318 % Double Excitation Contribution (+/-): 0.0000 % / 1.5682 % ||T1||/||T2|| : 7.9226 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 1 | 1 | | 0.689018 | | 3 1 | 2 1 | 2 | | -0.626388 | | 3 1 | 3 1 | 3 | | 0.254836 | | 3 1 | 4 1 | 4 | | -0.207696 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.033742 | | 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040978 | | 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.034387 | | 3 1 1 1 | 6 1 1 1 | 6 1 | (-) 6 | 0.046912 | | 3 1 1 1 | 9 1 1 1 | 9 1 | (-) 9 | 0.039875 | | 3 1 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.026377 | | 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 24 | -0.032252 | | 3 1 1 1 | 4 3 1 1 | 4 3 | (-) 26 | 0.027353 | | 3 1 1 1 | 6 3 1 1 | 6 3 | (-) 28 | -0.035566 | | 3 1 1 1 | 9 3 1 1 | 9 3 | (-) 31 | -0.031450 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9938 Printed all single excitations greater than 0.198426 Printed all double excitations greater than 0.025045 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 213 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.701232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3386571303 9.2153292868 2 0.5704199038 15.5219151636 3 0.7012323307 19.0815023705 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.528705139185538 @@ 4 2 -7.296942365630885 @@ 4 3 -7.166129938765311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6082 % Double Excitation Contribution : 9.3918 % ||T1||/||T2|| : 3.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.947563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 | | 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.190377 Printed all double excitations greater than 0.061292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8161 % Double Excitation Contribution : 97.1839 % ||T1||/||T2|| : 0.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.060761 | | 4 1 | 2 1 | 2 | | -0.059490 | | 4 1 | 3 1 | 3 | | -0.144441 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8484 Printed all single excitations greater than 0.033563 Printed all double excitations greater than 0.197164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7378 % Double Excitation Contribution : 93.2622 % ||T1||/||T2|| : 0.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.130457 | | 4 1 | 3 1 | 3 | | 0.220416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.463843 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.245790 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.245735 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.416632 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.197337 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.228590 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.197332 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.228593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8704 Printed all single excitations greater than 0.051915 Printed all double excitations greater than 0.193145 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= 0.701232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338657 9.215329 2 0.570420 15.521915 3 0.701232 19.081502 Converged root to diff. 0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.166129938765311 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6082 % Double Excitation Contribution : 9.3918 % ||T1||/||T2|| : 3.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.947563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 | | 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.190377 Printed all double excitations greater than 0.061292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8161 % Double Excitation Contribution : 97.1839 % ||T1||/||T2|| : 0.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.060761 | | 4 1 | 2 1 | 2 | | -0.059490 | | 4 1 | 3 1 | 3 | | -0.144441 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8484 Printed all single excitations greater than 0.033563 Printed all double excitations greater than 0.197164 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 19.0815 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 6.7378 % Double Excitation Contribution : 93.2622 % ||T1||/||T2|| : 0.2688 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 2 1 | 2 | | 0.130457 | | 4 1 | 3 1 | 3 | | 0.220416 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.463843 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.245790 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.245735 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | 0.416632 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | -0.197337 | | 3 2 1 1 | 4 2 1 1 | 4 2 | 15 | 0.228590 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | -0.197332 | | 3 2 1 1 | 2 4 1 1 | 2 4 | 35 | 0.228593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8704 Printed all single excitations greater than 0.051915 Printed all double excitations greater than 0.193145 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= 0.570420 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338657 9.215329 2 0.570420 15.521915 Converged root to diff. -0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.296942365630885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6082 % Double Excitation Contribution : 9.3918 % ||T1||/||T2|| : 3.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.947563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 | | 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.190377 Printed all double excitations greater than 0.061292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5219 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 2.8161 % Double Excitation Contribution : 97.1839 % ||T1||/||T2|| : 0.1702 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.060761 | | 4 1 | 2 1 | 2 | | -0.059490 | | 4 1 | 3 1 | 3 | | -0.144441 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.279836 | | 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.356749 | | 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.202512 | | 3 2 1 1 | 1 2 1 1 | 1 2 | 12 | 0.356751 | | 3 2 1 1 | 2 2 1 1 | 2 2 | 13 | -0.405304 | | 3 2 1 1 | 3 2 1 1 | 3 2 | 14 | 0.237239 | | 3 2 1 1 | 1 3 1 1 | 1 3 | 23 | -0.202513 | | 3 2 1 1 | 2 3 1 1 | 2 3 | 24 | 0.237239 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8484 Printed all single excitations greater than 0.033563 Printed all double excitations greater than 0.197164 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.338657 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338657 9.215329 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.528705139185538 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2153 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6082 % Double Excitation Contribution : 9.3918 % ||T1||/||T2|| : 3.1061 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.947563 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | 122 | -0.103929 | | 4 1 1 1 | 2 1 1 1 | 2 1 | 123 | -0.122578 | | 4 1 1 1 | 4 1 1 1 | 4 1 | 125 | 0.106684 | | 4 1 1 1 | 2 2 1 1 | 2 2 | 127 | -0.138930 | | 4 1 1 1 | 1 3 1 1 | 1 3 | 130 | -0.118453 | | 4 1 1 1 | 3 3 1 1 | 3 3 | 132 | 0.063570 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9861 Printed all single excitations greater than 0.190377 Printed all double excitations greater than 0.061292 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 422 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.686565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3387629771 9.2182095271 2 0.5616241496 15.2825705174 3 0.6865649180 18.6823817697 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -7.528599292300582 @@ 4 2 -7.305738119802889 @@ 4 3 -7.180797351409055 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7926 % Double Excitation Contribution (+/-): 0.0000 % / 2.2074 % ||T1||/||T2|| : 6.6560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197780 Printed all double excitations greater than 0.029714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.281760 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8585 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 : 18.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7472 % Double Excitation Contribution (+/-): 0.0000 % / 99.2528 % ||T1||/||T2|| : 0.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.017430 | | 4 1 | 2 1 | 2 | | 0.067664 | | 4 1 | 3 1 | 3 | | 0.050836 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503944 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.265852 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.350690 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503944 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.265852 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.350690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.017288 Printed all double excitations greater than 0.199251 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= 0.686565 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338763 9.218210 2 0.561624 15.282571 3 0.686565 18.682382 Converged root to diff. -0.000000 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -7.180797351409054 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7926 % Double Excitation Contribution (+/-): 0.0000 % / 2.2074 % ||T1||/||T2|| : 6.6560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197780 Printed all double excitations greater than 0.029714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.281760 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8585 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 : 18.6824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.7472 % Double Excitation Contribution (+/-): 0.0000 % / 99.2528 % ||T1||/||T2|| : 0.0868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | -0.017430 | | 4 1 | 2 1 | 2 | | 0.067664 | | 4 1 | 3 1 | 3 | | 0.050836 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.503944 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.265852 | | 3 2 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.350690 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.503944 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.265852 | | 3 2 1 1 | 1 4 1 1 | 1 4 | (-) 34 | 0.350690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9501 Printed all single excitations greater than 0.017288 Printed all double excitations greater than 0.199251 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= 0.561624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338763 9.218210 2 0.561624 15.282571 Converged root to diff. 0.000000 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -7.305738119802889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7926 % Double Excitation Contribution (+/-): 0.0000 % / 2.2074 % ||T1||/||T2|| : 6.6560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197780 Printed all double excitations greater than 0.029714 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.2826 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 0.0000 % Double Excitation Contribution (+/-): 0.0000 % / 100.0000 % ||T1||/||T2|| : 0.0000 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.281760 | | 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.362981 | | 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.210168 | | 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 12 | 0.362981 | | 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 13 | -0.423640 | | 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 14 | 0.251230 | | 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 23 | -0.210168 | | 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 24 | 0.251230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8585 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= 0.338763 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.338763 9.218210 Converged root to diff. 0.000000 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -7.528599292300582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.2182 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7926 % Double Excitation Contribution (+/-): 0.0000 % / 2.2074 % ||T1||/||T2|| : 6.6560 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 1 | 1 | | 0.983973 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 122 | 0.053184 | | 4 1 1 1 | 2 1 1 1 | 2 1 | (-) 123 | 0.062836 | | 4 1 1 1 | 4 1 1 1 | 4 1 | (-) 125 | -0.053943 | | 4 1 1 1 | 2 2 1 1 | 2 2 | (-) 127 | 0.071461 | | 4 1 1 1 | 1 3 1 1 | 1 3 | (-) 130 | 0.061494 | | 4 1 1 1 | 3 3 1 1 | 3 3 | (-) 132 | -0.032485 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9939 Printed all single excitations greater than 0.197780 Printed all double excitations greater than 0.029714 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -7.8290921555 Total MP2 energy: -7.8584309322 Total CC2 energy: -7.8584885210 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1463603 | 3.98267 | 32122.383 | 96.61 | | ^1A1 | 2 | 0.2461854 | 6.69904 | 54031.441 | 96.01 | | ^1A1 | 3 | 0.2666850 | 7.25687 | 58530.585 | 95.90 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1267065 | 3.44786 | 27808.870 | 99.53 | | ^3A1 | 2 | 0.2221035 | 6.04374 | 48746.082 | 99.27 | | ^3A1 | 3 | 0.2663548 | 7.24788 | 58458.124 | 98.97 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1867875 | 5.08275 | 40995.113 | 95.68 | | ^1B1 | 2 | 0.2733585 | 7.43846 | 59995.256 | 95.66 | | ^1B1 | 3 | 0.3527477 | 9.59875 | 77419.177 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1615157 | 4.39506 | 35448.590 | 99.49 | | ^3B1 | 2 | 0.2624993 | 7.14297 | 57611.935 | 98.95 | | ^3B1 | 3 | 0.3360094 | 9.14328 | 73745.549 | 99.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1867875 | 5.08275 | 40995.113 | 95.68 | | ^1B2 | 2 | 0.2733585 | 7.43846 | 59995.256 | 95.66 | | ^1B2 | 3 | 0.3527477 | 9.59875 | 77419.177 | 96.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1615157 | 4.39506 | 35448.590 | 99.49 | | ^3B2 | 2 | 0.2624993 | 7.14297 | 57611.935 | 98.95 | | ^3B2 | 3 | 0.3360094 | 9.14328 | 73745.549 | 99.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3471802 | 9.44725 | 76197.252 | 95.55 | | ^1A2 | 2 | 0.7121719 | 19.37918 | 156303.666 | 0.05 | | ^1A2 | 3 | 0.7788923 | 21.19474 | 170947.095 | 86.19 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3476716 | 9.46063 | 76305.094 | 99.21 | | ^3A2 | 2 | 0.7119843 | 19.37408 | 156262.494 | 0.00 | | ^3A2 | 3 | 0.7773754 | 21.15346 | 170614.169 | 99.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7121281745 2 ^1A1 -7.6123031604 3 ^1A1 -7.5918035509 1 ^3A1 -7.7317819860 2 ^3A1 -7.6363850257 3 ^3A1 -7.5921337083 1 ^1B1 -7.6717010401 2 ^1B1 -7.5851300206 3 ^1B1 -7.5057407928 1 ^3B1 -7.6969728591 2 ^3B1 -7.5959892300 3 ^3B1 -7.5224790733 1 ^1B2 -7.6717010401 2 ^1B2 -7.5851300206 3 ^1B2 -7.5057407928 1 ^3B2 -7.6969728591 2 ^3B2 -7.5959892300 3 ^3B2 -7.5224790733 1 ^1A2 -7.5113082907 2 ^1A2 -7.1463166116 3 ^1A2 -7.0795962396 1 ^3A2 -7.5108169295 2 ^3A2 -7.1465042039 3 ^3A2 -7.0811131589 Total SCF energy: -7.8290921555 Total RSTAR energy: -7.8584885210 Total CCSD energy: -7.8673622706 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1379307 | 3.75328 | 30272.281 | 91.45 | | ^1A1 | 2 | 0.2378727 | 6.47285 | 52207.025 | 91.25 | | ^1A1 | 3 | 0.2611520 | 7.10631 | 57316.231 | 91.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1246874 | 3.39292 | 27365.721 | 98.81 | | ^3A1 | 2 | 0.2181424 | 5.93596 | 47876.725 | 98.29 | | ^3A1 | 3 | 0.2604149 | 7.08625 | 57154.457 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 | | ^1B1 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 | | ^1B1 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 | | ^3B1 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 | | ^3B1 | 3 | 0.3287815 | 8.94660 | 72159.191 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 | | ^1B2 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 | | ^1B2 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 | | ^3B2 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 | | ^3B2 | 3 | 0.3287815 | 8.94660 | 72159.191 | 97.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3386571 | 9.21533 | 74326.648 | 90.61 | | ^1A2 | 2 | 0.5704199 | 15.52192 | 125192.697 | 2.82 | | ^1A2 | 3 | 0.7012323 | 19.08150 | 153902.706 | 6.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3387630 | 9.21821 | 74349.879 | 97.79 | | ^3A2 | 2 | 0.5616242 | 15.28257 | 123262.252 | 0.00 | | ^3A2 | 3 | 0.6865649 | 18.68238 | 150683.581 | 0.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7294316085 2 ^1A1 -7.6294895620 3 ^1A1 -7.6062103023 1 ^3A1 -7.7426748683 2 ^3A1 -7.6492198600 3 ^3A1 -7.6069473988 1 ^1B1 -7.6893461822 2 ^1B1 -7.6004006778 3 ^1B1 -7.5246252967 1 ^3B1 -7.7101383885 2 ^3B1 -7.6098711751 3 ^3B1 -7.5385808007 1 ^1B2 -7.6893461822 2 ^1B2 -7.6004006778 3 ^1B2 -7.5246252967 1 ^3B2 -7.7101383885 2 ^3B2 -7.6098711751 3 ^3B2 -7.5385808007 1 ^1A2 -7.5287051401 2 ^1A2 -7.2969423656 3 ^1A2 -7.1661299388 1 ^3A2 -7.5285992949 2 ^3A2 -7.3057381198 3 ^3A2 -7.1807973514 Total SCF energy: -7.8290921555 Total RSTAR energy: -7.8673622706 Total CC3 energy: -7.8673622694 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1379307 | 3.75328 | 30272.281 | 91.45 | | ^1A1 | 2 | 0.2378727 | 6.47285 | 52207.025 | 91.25 | | ^1A1 | 3 | 0.2611520 | 7.10631 | 57316.232 | 91.92 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1246874 | 3.39292 | 27365.721 | 98.81 | | ^3A1 | 2 | 0.2181424 | 5.93596 | 47876.725 | 98.29 | | ^3A1 | 3 | 0.2604149 | 7.08625 | 57154.458 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 | | ^1B1 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 | | ^1B1 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 | | ^3B1 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 | | ^3B1 | 3 | 0.3287815 | 8.94660 | 72159.192 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1780161 | 4.84406 | 39070.015 | 90.62 | | ^1B2 | 2 | 0.2669616 | 7.26439 | 58591.297 | 91.29 | | ^1B2 | 3 | 0.3427370 | 9.32635 | 75222.070 | 90.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1572239 | 4.27828 | 34506.653 | 98.43 | | ^3B2 | 2 | 0.2574911 | 7.00669 | 56512.763 | 97.87 | | ^3B2 | 3 | 0.3287815 | 8.94660 | 72159.192 | 97.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3386571 | 9.21533 | 74326.648 | 90.61 | | ^1A2 | 2 | 0.5704199 | 15.52192 | 125192.697 | 2.82 | | ^1A2 | 3 | 0.7012323 | 19.08150 | 153902.706 | 6.74 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3387630 | 9.21821 | 74349.879 | 97.79 | | ^3A2 | 2 | 0.5616241 | 15.28257 | 123262.252 | 0.00 | | ^3A2 | 3 | 0.6865649 | 18.68238 | 150683.581 | 0.75 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -7.7294316054 2 ^1A1 -7.6294895599 3 ^1A1 -7.6062103008 1 ^3A1 -7.7426748686 2 ^3A1 -7.6492198576 3 ^3A1 -7.6069473961 1 ^1B1 -7.6893461812 2 ^1B1 -7.6004006768 3 ^1B1 -7.5246252958 1 ^3B1 -7.7101383867 2 ^3B1 -7.6098711725 3 ^3B1 -7.5385807981 1 ^1B2 -7.6893461812 2 ^1B2 -7.6004006768 3 ^1B2 -7.5246252958 1 ^3B2 -7.7101383867 2 ^3B2 -7.6098711725 3 ^3B2 -7.5385807981 1 ^1A2 -7.5287051392 2 ^1A2 -7.2969423656 3 ^1A2 -7.1661299388 1 ^3A2 -7.5285992923 2 ^3A2 -7.3057381198 3 ^3A2 -7.1807973514 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 280.158 45.338 Date and time (Linux) : Wed Oct 9 17:26:20 2019 Host name : nazare078.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 minutes 41 seconds Total wall time used in DALTON: 45.45 seconds Date and time (Linux) : Wed Oct 9 17:26:20 2019 Host name : nazare078.cluster