************************************************************************ *************** 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 17:02:13 2019 Host name : nazare086.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/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 2 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=9.0 Atoms=1 F 0.00000000 0.0000000000 1.300 ******************************************************************* *********** 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: 9.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 9 : "/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 ---------------------------- 9 : 0.00000000 0.00000000 0.35060596 Isotope 1 3 : 0.00000000 0.00000000 -0.94939404 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 F 18.998403 Total mass: 26.014408 amu Natural abundance: 92.500 % 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] F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f] ---------------------------------------------------------------------- total: 2 12.0000 95 70 ---------------------------------------------------------------------- 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 -0.9493940396 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3506059604 Symmetry Coordinates -------------------- Number of coordinates in each symmetry: 2 2 2 0 Symmetry A1 ( 1) 1 Li z 3 2 F z 6 Symmetry B1 ( 2) 3 Li x 1 4 F x 4 Symmetry B2 ( 3) 5 Li y 2 6 F y 5 Interatomic separations (in Angstrom): -------------------------------------- Li F ------ ------ Li : 0.000000 F : 0.687930 0.000000 Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr) @ WARNING: Number of short HX and YX bond lengths: 0 1 @ WARNING: If not intentional, maybe your coordinates were in Angstrom, @ WARNING: but "Angstrom" was not specified in .mol file Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: F Li 0.687930 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 2.424834 0.000000 1.000000 0.000000 IC 2.424834 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 208417.98 MHz ( 6.952076 cm-1) @ Nuclear repulsion energy : 20.769230769231 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 32 16 16 6 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 F s 36 18 F s 37 19 F s 38 20 F s 39 21 F pz 42 22 F pz 45 23 F pz 48 24 F dxx 49 25 F dyy 52 26 F dzz 54 27 F dxx 55 28 F dyy 58 29 F dzz 60 30 F fxxz 63 31 F fyyz 68 32 F fzzz 70 Symmetry B1 ( 2) 33 Li px 5 34 Li px 8 35 Li px 11 36 Li dxz 16 37 Li dxz 22 38 Li fxxx 26 39 Li fxyy 29 40 Li fxzz 31 41 F px 40 42 F px 43 43 F px 46 44 F dxz 51 45 F dxz 57 46 F fxxx 61 47 F fxyy 64 48 F fxzz 66 Symmetry B2 ( 3) 49 Li py 6 50 Li py 9 51 Li py 12 52 Li dyz 18 53 Li dyz 24 54 Li fxxy 27 55 Li fyyy 32 56 Li fyzz 34 57 F py 41 58 F py 44 59 F py 47 60 F dyz 53 61 F dyz 59 62 F fxxy 62 63 F fyyy 67 64 F fyzz 69 Symmetry A2 ( 4) 65 Li dxy 15 66 Li dxy 21 67 Li fxyz 30 68 F dxy 50 69 F dxy 56 70 F fxyz 65 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 0.30727152 0.78100626 2.60515647 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 757487 ( 24.5% ) HERMIT - Megabytes written: 8.677 Time used in TWOINT is 1.16 seconds Total CPU time used in HERMIT: 1.20 seconds Total wall time used in HERMIT: 0.20 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: 6 2 2 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 -26.390363 -3.078868 -1.285779 -0.449827 -0.178569 -0.105793 Huckel EWMO eigenvalues for symmetry : 2 -0.746906 -0.113094 Huckel EWMO eigenvalues for symmetry : 3 -0.746906 -0.113094 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 17:02:13 2019 Host name : nazare086.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 12 @ 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 70 | 32 16 16 6 @ Number of basis functions 70 | 32 16 16 6 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 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 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 0.36 seconds WALL time used in FORMSUP is 0.05 seconds @ 1 -104.527984133 4.18D+00 -1.05D+02 4 1 1 0 Virial theorem: -V/T = 1.911480 @ MULPOP Li 0.64; F -0.64; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.193229246 9.55D-01 -6.65D-01 4 1 1 0 Virial theorem: -V/T = 1.946154 @ MULPOP Li 0.20; F -0.20; 2 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 3 -105.302502175 3.87D-01 -1.09D-01 4 1 1 0 Virial theorem: -V/T = 1.945227 @ MULPOP Li 0.02; F -0.02; 3 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 4 -105.348190191 3.15D-01 -4.57D-02 4 1 1 0 Virial theorem: -V/T = 1.954080 @ MULPOP Li -0.13; F 0.13; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -105.370558884 2.11D-01 -2.24D-02 4 1 1 0 Virial theorem: -V/T = 1.954863 @ MULPOP Li -0.17; F 0.17; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -105.389904366 9.92D-02 -1.93D-02 4 1 1 0 Virial theorem: -V/T = 1.958047 @ MULPOP Li -0.27; F 0.27; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -105.391693473 2.85D-02 -1.79D-03 4 1 1 0 Virial theorem: -V/T = 1.957798 @ MULPOP Li -0.29; F 0.29; ----------------------------------------------------------------------------- @ 8 -105.391963921 1.10D-02 -2.70D-04 4 1 1 0 Virial theorem: -V/T = 1.958169 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 9 -105.391978909 1.57D-03 -1.50D-05 4 1 1 0 Virial theorem: -V/T = 1.958063 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 10 -105.391979521 2.48D-04 -6.12D-07 4 1 1 0 Virial theorem: -V/T = 1.958074 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 11 -105.391979537 2.83D-05 -1.61D-08 4 1 1 0 Virial theorem: -V/T = 1.958074 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 12 -105.391979537 7.21D-06 -2.04D-10 4 1 1 0 Virial theorem: -V/T = 1.958074 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 13 -105.391979537 2.64D-06 -1.65D-11 4 1 1 0 Virial theorem: -V/T = 1.958074 @ MULPOP Li -0.30; F 0.30; ----------------------------------------------------------------------------- @ 14 -105.391979537 3.72D-07 -4.83D-13 4 1 1 0 @ *** DIIS converged in 14 iterations ! @ Converged SCF energy, gradient: -105.391979537420 3.72D-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 : 12 Orbital occupations : 4 1 1 0 Sym Hartree-Fock orbital energies 1 A1 -26.43717457 -3.14392869 -1.43002659 -0.28660913 0.04288222 0.04632604 0.14521407 0.18950692 0.23880120 0.26427058 0.40142725 0.56501146 0.71518055 0.76364887 0.78627460 0.84801517 0.95247803 1.51939907 1.58888010 2.18542095 2.42825793 3.05156210 3.84739936 5.49754796 2 B1 -0.90042885 0.04233769 0.16480403 0.24353825 0.47512923 0.74318993 0.77493702 0.80559821 1.17745118 1.72289206 3.00113440 4.45691547 7.15360145 7.21538123 9.05324517 9.49576529 3 B2 -0.90042885 0.04233769 0.16480403 0.24353825 0.47512923 0.74318993 0.77493702 0.80559821 1.17745118 1.72289206 3.00113440 4.45691547 7.15360145 7.21538123 9.05324517 9.49576529 4 A2 0.23880120 0.71518055 0.78627460 2.42825793 7.08559071 8.88589778 E(LUMO) : 0.04233769 au (symmetry 2) - E(HOMO) : -0.28660913 au (symmetry 1) ------------------------------------------ gap : 0.32894682 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.576 0.099 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.391979537420 @ Nuclear repulsion: 20.769230769231 @ Electronic energy: -126.161210306651 @ Final gradient norm: 0.000000372376 Date and time (Linux) : Wed Oct 9 17:02:13 2019 Host name : nazare086.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 -0.0024 -1.2242 0.1538 0.2506 0.0522 -0.1153 -0.2287 2 Li :s -0.0101 -2.0297 -1.3418 3.2280 -0.2962 -0.1717 -2.6865 3 Li :s -0.0003 0.8274 0.6320 -1.8010 -0.3386 0.6072 2.8521 4 Li :s 0.0048 1.0507 0.7050 -1.7573 -1.0238 2.2240 3.1501 5 Li :pz -0.0035 -0.4245 -0.3560 3.2881 -1.0340 2.1631 0.5173 6 Li :pz 0.0022 0.2300 0.1779 -1.7709 0.1473 -1.4617 1.1582 7 Li :pz 0.0012 0.1608 0.1384 -1.2584 1.4577 -0.1241 -1.0017 8 Li :dxx 0.0005 0.0511 0.0199 -0.0738 0.0944 -0.1279 -0.2135 9 Li :dyy 0.0005 0.0511 0.0199 -0.0738 0.0944 -0.1279 -0.2135 10 Li :dzz 0.0003 0.0068 0.0020 0.0896 0.0953 -0.0858 -0.3824 11 Li :dxx 0.0008 0.0337 0.0115 -0.0260 0.1774 -0.3202 -0.6078 12 Li :dyy 0.0008 0.0337 0.0115 -0.0260 0.1774 -0.3202 -0.6078 13 Li :dzz 0.0007 0.0413 0.0142 -0.1124 0.2534 -0.4107 -0.4337 14 Li :fxxz -0.0001 0.0070 0.0062 -0.0407 0.0336 -0.0083 -0.0652 15 Li :fyyz -0.0001 0.0070 0.0062 -0.0407 0.0336 -0.0083 -0.0652 16 Li :fzzz -0.0001 -0.0009 0.0030 -0.0245 0.0564 -0.0271 -0.1267 17 F :s -0.9938 0.0057 -0.0187 0.0437 -0.0058 0.0003 -0.0110 18 F :s 0.0186 -0.4218 -0.9625 0.4516 -0.0738 0.0144 -0.1124 19 F :s -0.0086 0.0161 -0.0050 0.0220 -0.0068 0.0442 0.0228 20 F :s 0.0032 0.2243 0.0375 -0.6375 0.4034 -0.8977 -0.8282 21 F :pz 0.0041 0.3317 -0.3135 -0.8203 0.1629 -0.2402 0.2402 22 F :pz -0.0018 -0.1170 0.0602 0.0428 -0.0254 0.0499 0.0477 23 F :pz -0.0016 -0.0516 0.0836 -0.1462 -0.1926 0.2385 0.7761 26 F :dzz -0.0017 -0.0143 0.0049 0.0025 0.0002 0.0042 0.0075 27 F :dxx -0.0031 0.0149 -0.0121 0.0215 -0.0106 0.0399 0.0172 28 F :dyy -0.0031 0.0149 -0.0121 0.0215 -0.0106 0.0399 0.0172 29 F :dzz -0.0030 -0.0144 -0.0105 0.0320 0.0089 0.0105 -0.0030 32 F :fzzz -0.0000 0.0149 -0.0013 -0.0121 0.0009 0.0001 0.0028 Orbital 8 9 10 11 12 13 14 1 Li :s 0.2953 0.0000 0.5833 -0.4680 -0.4313 -0.0000 -0.2783 2 Li :s 2.1401 0.0000 3.8839 -1.0041 -2.7890 -0.0000 -2.2840 3 Li :s -1.6321 0.0000 -5.8663 7.2078 2.3229 -0.0000 10.0710 4 Li :s -2.7286 -0.0000 -3.4954 2.5357 2.2166 0.0000 1.7670 5 Li :pz -1.5602 0.0000 -3.3757 2.9413 3.0640 -0.0000 1.8681 6 Li :pz 2.5304 -0.0000 1.9163 -0.3356 -3.5572 0.0000 -0.7204 7 Li :pz -0.2044 -0.0000 1.2164 -1.5210 -0.5946 0.0000 -0.7642 8 Li :dxx 0.0465 0.1290 0.4906 -0.4375 0.2757 -0.6072 -1.0512 9 Li :dyy 0.0465 -0.1290 0.4906 -0.4375 0.2757 0.6072 -1.0512 10 Li :dzz 0.0629 -0.0000 0.2025 -0.9513 0.0837 0.0000 -1.6571 11 Li :dxx 0.5885 -0.5863 0.4652 -1.4142 -0.4777 0.3826 -0.8727 12 Li :dyy 0.5885 0.5863 0.4652 -1.4142 -0.4777 -0.3826 -0.8727 13 Li :dzz 0.2855 -0.0000 1.4933 -1.1273 -0.1583 0.0000 -1.0886 14 Li :fxxz -0.0676 -0.0053 0.0590 -0.1211 0.3683 -0.2722 0.3366 15 Li :fyyz -0.0676 0.0053 0.0590 -0.1211 0.3683 0.2722 0.3366 16 Li :fzzz -0.0756 -0.0000 0.0977 -0.3580 0.3324 0.0000 -0.6160 17 F :s 0.0064 0.0000 0.0318 0.0016 -0.0402 -0.0000 0.0217 18 F :s -0.0710 -0.0000 0.1112 0.0104 -0.4383 0.0000 0.0543 19 F :s -0.1064 0.0000 -0.0019 0.1160 0.2674 -0.0000 0.1026 20 F :s 0.9868 -0.0000 1.5271 -2.5163 -2.0721 0.0000 -2.2620 21 F :pz -0.1995 0.0000 -0.2829 -0.2493 0.0080 0.0000 0.0999 22 F :pz -0.0441 0.0000 -0.1275 0.0581 0.0167 -0.0000 -0.0204 23 F :pz -0.2812 0.0000 -0.8827 1.6551 -0.1694 -0.0000 3.1008 24 F :dxx -0.0093 0.0004 -0.0024 0.0121 0.0273 -0.0105 0.0056 25 F :dyy -0.0093 -0.0004 -0.0024 0.0121 0.0273 0.0105 0.0056 26 F :dzz -0.0112 -0.0000 -0.0005 0.0062 0.0213 0.0000 0.0090 27 F :dxx -0.0830 -0.0129 -0.0109 0.1173 0.2158 -0.0037 0.0958 28 F :dyy -0.0830 0.0129 -0.0109 0.1173 0.2158 0.0037 0.0958 29 F :dzz -0.0446 0.0000 0.0808 -0.0004 0.1555 -0.0000 0.0289 32 F :fzzz -0.0062 -0.0000 -0.0115 0.0072 0.0143 0.0000 0.0074 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :px -0.9280 -0.2003 -0.4564 -1.7535 -2.6265 -2.4939 0.0000 2 Li :px 0.4724 0.5807 2.3196 1.2383 3.3035 2.3194 -0.0000 3 Li :px 0.3585 -1.1895 -0.9206 0.5402 0.3803 0.6642 -0.0000 4 Li :dxz -0.0929 -0.0002 -0.0229 -0.4998 0.3580 -1.2614 0.0000 5 Li :dxz 0.0205 -0.0042 -0.0560 1.2372 -0.3200 0.4524 0.0000 6 Li :fxxx 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 0.2041 7 Li :fxyy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 -0.6123 8 Li :fxzz -0.0053 -0.0216 -0.0925 -0.0466 -0.1509 -0.8552 0.0000 9 F :px -0.9596 0.0571 -0.1525 -0.0938 0.3413 0.1225 -0.0000 10 F :px -0.0664 -0.0105 -0.0526 0.0668 -0.0981 0.1187 0.0000 11 F :px 0.2057 0.0172 0.0204 0.3132 -0.0523 1.1393 -0.0000 12 F :dxz 0.0132 -0.0008 0.0005 0.0063 -0.0014 -0.0143 0.0000 13 F :dxz 0.0421 -0.0023 0.0103 -0.0113 0.0179 -0.0770 -0.0000 14 F :fxxx 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 0.0002 15 F :fxyy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 -0.0006 16 F :fxzz -0.0079 0.0019 0.0030 -0.0033 0.0136 0.0037 -0.0000 Orbital 8 9 10 11 1 Li :px 0.4230 9.1846 19.0435 21.9109 2 Li :px -0.8110 -3.9457 -10.9304 -11.5191 3 Li :px 0.0074 -3.7635 -7.0535 -8.4019 4 Li :dxz 1.4178 1.1840 3.3078 2.6273 5 Li :dxz -0.7107 -0.4776 -0.4309 -0.4450 6 Li :fxxx 0.2071 -0.4172 -0.0919 -0.3420 7 Li :fxyy 0.2071 -0.4172 -0.0919 -0.3420 8 Li :fxzz -0.1542 -0.1142 0.8405 0.1732 9 F :px -0.1146 -0.3735 0.0959 0.6019 10 F :px 0.0011 -0.8733 0.9281 -0.6007 11 F :px -0.4905 -0.4048 -6.2802 -5.0262 12 F :dxz -0.0003 -0.0173 -0.0376 -0.0072 13 F :dxz 0.0560 0.0253 -0.1720 1.4193 14 F :fxxx 0.0019 0.0564 -0.0510 0.0516 15 F :fxyy 0.0019 0.0564 -0.0510 0.0516 16 F :fxzz -0.0065 0.0447 -0.0659 0.0143 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :py -0.9280 -0.2003 -0.4564 -1.7535 -2.6265 -2.4939 0.0000 2 Li :py 0.4724 0.5807 2.3196 1.2383 3.3035 2.3194 -0.0000 3 Li :py 0.3585 -1.1895 -0.9206 0.5402 0.3803 0.6642 -0.0000 4 Li :dyz -0.0929 -0.0002 -0.0229 -0.4998 0.3580 -1.2614 0.0000 5 Li :dyz 0.0205 -0.0042 -0.0560 1.2372 -0.3200 0.4524 0.0000 6 Li :fxxy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 -0.6123 7 Li :fyyy 0.0176 -0.0219 -0.0762 0.0030 -0.2641 -0.0407 0.2041 8 Li :fyzz -0.0053 -0.0216 -0.0925 -0.0466 -0.1509 -0.8552 0.0000 9 F :py -0.9596 0.0571 -0.1525 -0.0938 0.3413 0.1225 -0.0000 10 F :py -0.0664 -0.0105 -0.0526 0.0668 -0.0981 0.1187 0.0000 11 F :py 0.2057 0.0172 0.0204 0.3132 -0.0523 1.1393 -0.0000 12 F :dyz 0.0132 -0.0008 0.0005 0.0063 -0.0014 -0.0143 0.0000 13 F :dyz 0.0421 -0.0023 0.0103 -0.0113 0.0179 -0.0770 -0.0000 14 F :fxxy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 -0.0006 15 F :fyyy 0.0053 0.0008 0.0033 -0.0056 0.0082 -0.0114 0.0002 16 F :fyzz -0.0079 0.0019 0.0030 -0.0033 0.0136 0.0037 -0.0000 Orbital 8 9 10 11 1 Li :py 0.4230 9.1846 19.0435 21.9109 2 Li :py -0.8110 -3.9457 -10.9304 -11.5191 3 Li :py 0.0074 -3.7635 -7.0535 -8.4019 4 Li :dyz 1.4178 1.1840 3.3078 2.6273 5 Li :dyz -0.7107 -0.4776 -0.4309 -0.4450 6 Li :fxxy 0.2071 -0.4172 -0.0919 -0.3420 7 Li :fyyy 0.2071 -0.4172 -0.0919 -0.3420 8 Li :fyzz -0.1542 -0.1142 0.8405 0.1732 9 F :py -0.1146 -0.3735 0.0959 0.6019 10 F :py 0.0011 -0.8733 0.9281 -0.6007 11 F :py -0.4905 -0.4048 -6.2802 -5.0262 12 F :dyz -0.0003 -0.0173 -0.0376 -0.0072 13 F :dyz 0.0560 0.0253 -0.1720 1.4193 14 F :fxxy 0.0019 0.0564 -0.0510 0.0516 15 F :fyyy 0.0019 0.0564 -0.0510 0.0516 16 F :fyzz -0.0065 0.0447 -0.0659 0.0143 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :dxy -0.2581 -1.2144 -0.7793 -0.5719 -0.0563 -0.2171 2 Li :dxy 1.1725 0.7653 0.4715 0.2645 0.0388 0.0981 3 Li :fxyz 0.0107 -0.5444 0.8442 -0.2948 0.0332 -0.1155 4 F :dxy -0.0007 -0.0210 0.0048 0.0038 0.0421 -1.1786 5 F :dxy 0.0257 -0.0075 -0.0293 1.1115 -0.0391 0.6923 6 F :fxyz -0.0015 0.0036 0.0028 -0.0218 -1.0003 -0.0399 Total CPU time used in SIRIUS : 0.65 seconds Total wall time used in SIRIUS : 0.11 seconds Date and time (Linux) : Wed Oct 9 17:02:13 2019 Host name : nazare086.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | 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 -26.4372 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -3.1439 In total frozen-core per symmetry-class: 2 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 : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster MP2 energy : -105.6701827219949337 Iter. 1: Coupled cluster CC2 energy : -105.6700673370548316 Iter. 2: Coupled cluster CC2 energy : -105.6730640940650972 Iter. 3: Coupled cluster CC2 energy : -105.6740365492891129 Iter. 4: Coupled cluster CC2 energy : -105.6738966149209915 Iter. 5: Coupled cluster CC2 energy : -105.6738397545747432 Iter. 6: Coupled cluster CC2 energy : -105.6738636128299333 Iter. 7: Coupled cluster CC2 energy : -105.6738632536076210 Iter. 8: Coupled cluster CC2 energy : -105.6738601406961067 Iter. 9: Coupled cluster CC2 energy : -105.6738599988326115 Iter. 10: Coupled cluster CC2 energy : -105.6738600900671372 Iter. 11: Coupled cluster CC2 energy : -105.6738600443536598 Iter. 12: Coupled cluster CC2 energy : -105.6738600699180779 Iter. 13: Coupled cluster CC2 energy : -105.6738600689545819 CC2 energy converged to within 0.10D-07 is -105.673860068955 Final 2-norm of the CC vector function: 5.00740993D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.3919795374 Total MP2 energy: -105.6701827220 Total CC2 energy: -105.6738600690 +--------------------------------------------+ ! 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: 8890 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1593064357 4.3349486277 2 0.1626102764 4.4248507086 3 0.2233822816 6.0785410909 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.514553633300181 @@ 1 2 -105.511249792518001 @@ 1 3 -105.450477787333384 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3349 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1230 % Double Excitation Contribution : 7.8770 % ||T1||/||T2|| : 3.4198 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.649622 | | 1 1 | 2 2 | 30 | | -0.588355 | | 1 1 | 3 2 | 31 | | 0.310700 | | 1 1 | 4 2 | 32 | | -0.197786 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.082825 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.155108 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.096307 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | -0.083433 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.073774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.191961 Printed all double excitations greater than 0.056132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4249 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4707 % Double Excitation Contribution : 7.5293 % ||T1||/||T2|| : 3.5045 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.242255 | | 1 1 | 2 2 | 30 | | 0.868881 | | 1 1 | 4 2 | 32 | | 0.313246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.055308 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.144057 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.066537 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.093764 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.093647 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9786 Printed all single excitations greater than 0.192323 Printed all double excitations greater than 0.054879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.9685 % Double Excitation Contribution : 7.0315 % ||T1||/||T2|| : 3.6362 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.310770 | | 1 1 | 3 2 | 31 | | 0.765881 | | 1 1 | 4 2 | 32 | | -0.388271 | | 1 1 | 7 2 | 35 | | -0.198333 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.072224 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.108314 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.070583 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.065685 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.053942 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.078563 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.080412 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.192840 Printed all double excitations greater than 0.053034 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 29 Start vector guessed from diagonal ... selected element no. 30 Start vector guessed from diagonal ... selected element no. 31 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0726539894 1.9770156194 2 0.1578593118 4.2955703858 3 0.2096962342 5.7061247955 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.601206079575817 @@ 1 2 -105.516000757105630 @@ 1 3 -105.464163834780152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9770 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4712 % Double Excitation Contribution (+/-): 0.1132 % / 0.4157 % ||T1||/||T2|| : 13.7149 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.529822 | | 1 1 | 2 2 | 30 | | -0.452652 | | 1 1 | 3 2 | 31 | | 0.606086 | | 1 1 | 4 2 | 32 | | -0.229898 | | 1 1 | 7 2 | 35 | | -0.254058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.019796 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.016169 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.199470 Printed all double excitations greater than 0.014544 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8529 % Double Excitation Contribution (+/-): 0.2392 % / 1.9079 % ||T1||/||T2|| : 6.7509 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.472767 | | 1 1 | 2 2 | 30 | | 0.756155 | | 1 1 | 3 2 | 31 | | 0.274264 | | 1 1 | 4 2 | 32 | | 0.298942 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.082370 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.055788 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.040355 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9856 Printed all single excitations greater than 0.197841 Printed all double excitations greater than 0.029306 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3489 % Double Excitation Contribution (+/-): 0.2401 % / 2.4110 % ||T1||/||T2|| : 6.0597 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.657879 | | 1 1 | 2 2 | 30 | | -0.250523 | | 1 1 | 3 2 | 31 | | -0.614308 | | 1 1 | 7 2 | 35 | | 0.238845 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.046198 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.088885 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.032770 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.043199 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.060809 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.032906 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9735 Printed all single excitations greater than 0.197331 Printed all double excitations greater than 0.032565 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1597909032 4.3481316609 2 0.2485903238 6.7644868129 3 0.2997743881 8.1572760501 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.514069165730930 @@ 2 2 -105.425269745112701 @@ 2 3 -105.374085680882985 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1159 % Double Excitation Contribution : 9.8841 % ||T1||/||T2|| : 3.0195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.855996 | | 2 1 | 2 2 | 17 | | -0.403684 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.121218 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.157280 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.115934 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.064466 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.097701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.189859 Printed all double excitations greater than 0.062878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2173 % Double Excitation Contribution : 9.7827 % ||T1||/||T2|| : 3.0368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.394739 | | 2 1 | 2 2 | 17 | | 0.831830 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.084338 | | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.064330 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.093069 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.107694 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.125000 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.125336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.189966 Printed all double excitations greater than 0.062554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4235 % Double Excitation Contribution : 8.5765 % ||T1||/||T2|| : 3.2649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.938769 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.105735 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.141743 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.106536 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.064534 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.110121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191231 Printed all double excitations greater than 0.058571 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1585234880 4.3136435375 2 0.2434230428 6.6238779442 3 0.2993880116 8.1467622105 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.515336580982932 @@ 2 2 -105.430437026119193 @@ 2 3 -105.374472057390861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6638 % Double Excitation Contribution (+/-): 0.2311 % / 2.1051 % ||T1||/||T2|| : 6.4657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.870149 | | 2 1 | 2 2 | 17 | | -0.454765 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.054500 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.069818 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.054889 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.050752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5195 % Double Excitation Contribution (+/-): 0.2291 % / 2.2514 % ||T1||/||T2|| : 6.2701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.439910 | | 2 1 | 2 2 | 17 | | 0.839584 | | 2 1 | 4 2 | 19 | | -0.226496 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.041899 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.038199 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.050209 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.036711 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.032547 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.047534 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.060594 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.044715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9383 % Double Excitation Contribution (+/-): 0.2251 % / 1.8366 % ||T1||/||T2|| : 6.8922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.969369 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.049884 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.065838 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.051542 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.029005 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.048162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028718 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1597909032 4.3481316609 2 0.2485903238 6.7644868129 3 0.2997743881 8.1572760501 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.514069165730916 @@ 3 2 -105.425269745112715 @@ 3 3 -105.374085680882999 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3481 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1159 % Double Excitation Contribution : 9.8841 % ||T1||/||T2|| : 3.0195 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.855996 | | 3 1 | 2 2 | 17 | | -0.403684 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.121218 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.157280 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.115934 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.064466 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.097701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9809 Printed all single excitations greater than 0.189859 Printed all double excitations greater than 0.062878 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.2173 % Double Excitation Contribution : 9.7827 % ||T1||/||T2|| : 3.0368 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.394739 | | 3 1 | 2 2 | 17 | | 0.831830 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.084338 | | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.064330 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.093069 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.107694 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.125000 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.125336 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9543 Printed all single excitations greater than 0.189966 Printed all double excitations greater than 0.062554 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1573 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4235 % Double Excitation Contribution : 8.5765 % ||T1||/||T2|| : 3.2649 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.938769 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.105735 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.141743 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.106536 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.064534 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.110121 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.191231 Printed all double excitations greater than 0.058571 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 18 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1585234880 4.3136435375 2 0.2434230428 6.6238779442 3 0.2993880116 8.1467622105 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.515336580982932 @@ 3 2 -105.430437026119208 @@ 3 3 -105.374472057390889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3136 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6638 % Double Excitation Contribution (+/-): 0.2311 % / 2.1051 % ||T1||/||T2|| : 6.4657 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.870149 | | 3 1 | 2 2 | 17 | | -0.454765 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.054500 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.069818 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.054889 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.050752 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9886 Printed all single excitations greater than 0.197650 Printed all double excitations greater than 0.030569 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6239 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5195 % Double Excitation Contribution (+/-): 0.2291 % / 2.2514 % ||T1||/||T2|| : 6.2701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.439910 | | 3 1 | 2 2 | 17 | | 0.839584 | | 3 1 | 4 2 | 19 | | -0.226496 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.041899 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.038199 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.050209 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.036711 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.032547 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.047534 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.060594 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.044715 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.197504 Printed all double excitations greater than 0.031499 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1468 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9383 % Double Excitation Contribution (+/-): 0.2251 % / 1.8366 % ||T1||/||T2|| : 6.8922 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.969369 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.049884 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.065838 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.051542 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.029005 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.048162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.197928 Printed all double excitations greater than 0.028718 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2969043556 8.0791784938 2 0.6162370327 16.7686626612 3 0.6176092551 16.8060027312 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.376955713355088 @@ 4 2 -105.057623036254483 @@ 4 3 -105.056250813890145 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0792 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2960 % Double Excitation Contribution : 8.7040 % ||T1||/||T2|| : 3.2387 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.950637 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.123111 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.072193 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.092145 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.114748 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.146395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.191098 Printed all double excitations greater than 0.059005 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7687 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.4202 % Double Excitation Contribution : 11.5798 % ||T1||/||T2|| : 2.7633 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.606782 | | 2 3 | 2 1 | 29 | | -0.266119 | | 3 2 | 1 1 | 13 | | 0.606438 | | 3 2 | 2 1 | 14 | | -0.265976 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.081687 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.092116 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.096974 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.070113 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.081734 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.092170 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.097030 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.070155 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.188064 Printed all double excitations greater than 0.068058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5107 % Double Excitation Contribution : 11.4893 % ||T1||/||T2|| : 2.7756 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.609969 | | 2 3 | 2 1 | 29 | | 0.260078 | | 3 2 | 1 1 | 13 | | 0.609687 | | 3 2 | 2 1 | 14 | | -0.259944 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.082328 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.092835 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.097689 | | 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.070633 | | 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | 0.082361 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.092874 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.097734 | | 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.070661 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.188160 Printed all double excitations greater than 0.067792 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no.*** Start vector guessed from diagonal ... selected element no.*** SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2995035838 8.1499070913 2 0.6153468220 16.7444387964 3 0.6180034186 16.8167284672 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.374356485144148 @@ 4 2 -105.058513246932918 @@ 4 3 -105.055856650332757 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1499 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8115 % Double Excitation Contribution (+/-): 0.2348 % / 1.9538 % ||T1||/||T2|| : 6.6853 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.983780 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.057125 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.030064 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.049650 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.054083 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.068557 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.197799 Printed all double excitations greater than 0.029587 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0064 % Double Excitation Contribution (+/-): 2.0017 % / 2.9919 % ||T1||/||T2|| : 4.3619 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.623156 | | 2 3 | 2 1 | 29 | | 0.285552 | | 3 2 | 1 1 | 13 | | -0.623168 | | 3 2 | 2 1 | 14 | | 0.285558 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.047197 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.049716 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.047195 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.049718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.194942 Printed all double excitations greater than 0.044693 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8167 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8501 % Double Excitation Contribution (+/-): 2.0552 % / 3.0948 % ||T1||/||T2|| : 4.2916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.632282 | | 2 3 | 2 1 | 29 | | -0.266481 | | 3 2 | 1 1 | 13 | | -0.632547 | | 3 2 | 2 1 | 14 | | 0.266630 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.048194 | | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.050694 | | 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.048178 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.050673 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.194782 Printed all double excitations greater than 0.045387 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -105.6738600689545819 Iter. 1: Coupled cluster CCSD energy : -105.6638837562024378 Iter. 2: Coupled cluster CCSD energy : -105.6682028602616299 Iter. 3: Coupled cluster CCSD energy : -105.6708003096281203 Iter. 4: Coupled cluster CCSD energy : -105.6708053957598423 Iter. 5: Coupled cluster CCSD energy : -105.6710328011713216 Iter. 6: Coupled cluster CCSD energy : -105.6711052712845316 Iter. 7: Coupled cluster CCSD energy : -105.6711159145295369 Iter. 8: Coupled cluster CCSD energy : -105.6711190850654987 Iter. 9: Coupled cluster CCSD energy : -105.6711234044866217 Iter. 10: Coupled cluster CCSD energy : -105.6711229159025294 Iter. 11: Coupled cluster CCSD energy : -105.6711234160507900 Iter. 12: Coupled cluster CCSD energy : -105.6711240412363111 Iter. 13: Coupled cluster CCSD energy : -105.6711240806184264 Iter. 14: Coupled cluster CCSD energy : -105.6711239893997600 Iter. 15: Coupled cluster CCSD energy : -105.6711240301844867 Iter. 16: Coupled cluster CCSD energy : -105.6711240573272903 Iter. 17: Coupled cluster CCSD energy : -105.6711240537045740 CCSD energy converged to within 0.10D-07 is -105.671124053705 Final 2-norm of the CC vector function: 5.77584730D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.3919795374 Total RSTAR energy: -105.6738600690 Total CCSD energy: -105.6711240537 +--------------------------------------------+ ! 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: 8890 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 0.1577066570 4.2914164351 2 0.1699377948 4.6242426252 3 0.2286963955 6.2231454841 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.513417396742568 @@ 1 2 -105.501186258939057 @@ 1 3 -105.442427658253195 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9578 % Double Excitation Contribution : 14.0422 % ||T1||/||T2|| : 2.4741 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.675174 | | 1 1 | 2 2 | 30 | | -0.442212 | | 1 1 | 3 2 | 31 | | 0.401701 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.097407 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.165702 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.185688 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.135213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.185427 Printed all double excitations greater than 0.074946 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6242 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9657 % Double Excitation Contribution : 10.0343 % ||T1||/||T2|| : 2.9943 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.443498 | | 1 1 | 2 2 | 30 | | 0.752684 | | 1 1 | 3 2 | 31 | | 0.194625 | | 1 1 | 4 2 | 32 | | 0.305060 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.064882 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.118867 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.063773 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.117701 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.089026 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.113844 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.096124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9801 Printed all single excitations greater than 0.189701 Printed all double excitations greater than 0.063354 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.2231 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5355 % Double Excitation Contribution : 9.4645 % ||T1||/||T2|| : 3.0929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.411308 | | 1 1 | 3 2 | 31 | | 0.713442 | | 1 1 | 4 2 | 32 | | -0.348992 | | 1 1 | 7 2 | 35 | | -0.200924 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.066064 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.101886 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.078967 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.063009 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.126987 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.117963 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.102435 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.190300 Printed all double excitations greater than 0.061529 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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 0.0701089381 1.9077612499 2 0.1608837475 4.3778694674 3 0.2147847179 5.8445894817 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.601015115653269 @@ 1 2 -105.510240306166438 @@ 1 3 -105.456339335787987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9078 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.4787 % Double Excitation Contribution (+/-): 0.0837 % / 0.4376 % ||T1||/||T2|| : 13.8147 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.516834 | | 1 1 | 2 2 | 30 | | -0.449306 | | 1 1 | 3 2 | 31 | | 0.611713 | | 1 1 | 4 2 | 32 | | -0.236903 | | 1 1 | 7 2 | 35 | | -0.262125 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.019228 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.015031 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.017028 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.199478 Printed all double excitations greater than 0.014440 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3779 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2794 % Double Excitation Contribution (+/-): 0.1047 % / 2.6160 % ||T1||/||T2|| : 5.9797 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.440758 | | 1 1 | 2 2 | 30 | | 0.748077 | | 1 1 | 3 2 | 31 | | 0.295217 | | 1 1 | 4 2 | 32 | | 0.330124 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.081789 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.039442 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.082168 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.039522 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.035968 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.037543 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197261 Printed all double excitations greater than 0.032989 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8446 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7015 % Double Excitation Contribution (+/-): 0.0815 % / 3.2169 % ||T1||/||T2|| : 5.4145 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.668675 | | 1 1 | 2 2 | 30 | | -0.245192 | | 1 1 | 3 2 | 31 | | -0.578618 | | 1 1 | 4 2 | 32 | | 0.232784 | | 1 1 | 7 2 | 35 | | 0.250387 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.038592 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.107664 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.047816 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.039869 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.054957 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.065729 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.037777 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.196674 Printed all double excitations greater than 0.036323 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.1652613995 4.4969914382 2 0.2534479688 6.8966700571 3 0.3027499877 8.2382462337 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.505862654155905 @@ 2 2 -105.417676084873378 @@ 2 3 -105.368374066048588 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7797 % Double Excitation Contribution : 12.2203 % ||T1||/||T2|| : 2.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.820430 | | 2 1 | 2 2 | 17 | | -0.442994 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.116990 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.133785 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.157599 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.077945 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.100555 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.086448 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.073271 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.090857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.187382 Printed all double excitations greater than 0.069915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5488 % Double Excitation Contribution : 12.4512 % ||T1||/||T2|| : 2.6517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.447794 | | 2 1 | 2 2 | 17 | | 0.779149 | | 2 1 | 4 2 | 19 | | -0.191843 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.090919 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089675 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.073519 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.077499 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.114286 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.122794 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.162543 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.074184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.187135 Printed all double excitations greater than 0.070573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5942 % Double Excitation Contribution : 11.4058 % ||T1||/||T2|| : 2.7870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.917851 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.123205 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.145266 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.163856 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.086290 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.115229 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089758 | | 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.068064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.188249 Printed all double excitations greater than 0.067545 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.1609071405 4.3785060209 2 0.2481776156 6.7532564492 3 0.2993175703 8.1448454058 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.510216913254382 @@ 2 2 -105.422946438149239 @@ 2 3 -105.371806483421878 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9806 % Double Excitation Contribution (+/-): 0.0898 % / 2.9296 % ||T1||/||T2|| : 5.6674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.833696 | | 2 1 | 2 2 | 17 | | -0.507115 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.056677 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.064382 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.076735 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.037047 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.050705 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.042719 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.043680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9105 % Double Excitation Contribution (+/-): 0.0861 % / 3.0035 % ||T1||/||T2|| : 5.6007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.507374 | | 2 1 | 2 2 | 17 | | 0.786784 | | 2 1 | 4 2 | 19 | | -0.234610 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.044607 | | 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.039648 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.036694 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.042830 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.049819 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.052581 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.058957 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.069689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0532 % Double Excitation Contribution (+/-): 0.0950 % / 2.8517 % ||T1||/||T2|| : 5.7390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.956678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062470 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.072017 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.083569 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.041647 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.055630 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.045966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197031 Printed all double excitations greater than 0.034332 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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 0.1652613995 4.4969914382 2 0.2534479688 6.8966700571 3 0.3027499877 8.2382462337 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.505862654155891 @@ 3 2 -105.417676084873392 @@ 3 3 -105.368374066048560 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4970 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7797 % Double Excitation Contribution : 12.2203 % ||T1||/||T2|| : 2.6801 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.820430 | | 3 1 | 2 2 | 17 | | -0.442994 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.116990 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.133785 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.157599 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.077945 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.100555 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.086448 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.073271 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.090857 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9814 Printed all single excitations greater than 0.187382 Printed all double excitations greater than 0.069915 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8967 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.5488 % Double Excitation Contribution : 12.4512 % ||T1||/||T2|| : 2.6517 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.447794 | | 3 1 | 2 2 | 17 | | 0.779149 | | 3 1 | 4 2 | 19 | | -0.191843 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.090919 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.089675 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.073519 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.077499 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.114286 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.122794 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.162543 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.074184 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.187135 Printed all double excitations greater than 0.070573 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.2382 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5942 % Double Excitation Contribution : 11.4058 % ||T1||/||T2|| : 2.7870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.917851 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.123205 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.145266 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.163856 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.086290 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.115229 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.089758 | | 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | -0.068064 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9690 Printed all single excitations greater than 0.188249 Printed all double excitations greater than 0.067545 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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 0.1609071405 4.3785060209 2 0.2481776156 6.7532564492 3 0.2993175703 8.1448454058 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.510216913254382 @@ 3 2 -105.422946438149268 @@ 3 3 -105.371806483421835 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3785 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9806 % Double Excitation Contribution (+/-): 0.0898 % / 2.9296 % ||T1||/||T2|| : 5.6674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.833696 | | 3 1 | 2 2 | 17 | | -0.507115 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.056677 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.064382 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.076735 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.037047 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.050705 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.042719 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.043680 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.196957 Printed all double excitations greater than 0.034753 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7533 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9105 % Double Excitation Contribution (+/-): 0.0861 % / 3.0035 % ||T1||/||T2|| : 5.6007 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.507374 | | 3 1 | 2 2 | 17 | | 0.786784 | | 3 1 | 4 2 | 19 | | -0.234610 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.044607 | | 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.039648 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.036694 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.042830 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.049819 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.052581 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.058957 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.069689 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.196886 Printed all double excitations greater than 0.035154 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0532 % Double Excitation Contribution (+/-): 0.0950 % / 2.8517 % ||T1||/||T2|| : 5.7390 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.956678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062470 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.072017 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.083569 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.041647 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.055630 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.045966 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9686 Printed all single excitations greater than 0.197031 Printed all double excitations greater than 0.034332 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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 0.2998406028 8.1590778434 2 0.6678847585 18.1740687723 3 0.6721292136 18.2895662698 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.371283450945526 @@ 4 2 -105.003239295174467 @@ 4 3 -104.998994840113383 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.3328 % Double Excitation Contribution : 11.6672 % ||T1||/||T2|| : 2.7515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.934429 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.176849 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.087698 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.109815 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.096367 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.129797 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.147486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9859 Printed all single excitations greater than 0.187971 Printed all double excitations greater than 0.068315 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1741 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8160 % Double Excitation Contribution : 17.1840 % ||T1||/||T2|| : 2.1953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.526564 | | 2 3 | 2 1 | 29 | | -0.342722 | | 3 2 | 1 1 | 13 | | 0.526564 | | 3 2 | 2 1 | 14 | | -0.342722 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | 0.108634 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | 0.108634 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | -0.130078 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.104238 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9170 Printed all single excitations greater than 0.182007 Printed all double excitations greater than 0.082907 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2896 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.6696 % Double Excitation Contribution : 8.3304 % ||T1||/||T2|| : 3.3173 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.567475 | | 2 3 | 2 1 | 29 | | 0.353791 | | 3 2 | 1 1 | 13 | | 0.567475 | | 3 2 | 2 1 | 14 | | -0.353792 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.058066 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.071662 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.058066 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.071662 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9547 Printed all single excitations greater than 0.191488 Printed all double excitations greater than 0.057725 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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 0.2995135487 8.1501782499 2 0.6676147968 18.1667227392 3 0.6712636730 18.2660137124 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.371610504999566 @@ 4 2 -105.003509256934137 @@ 4 3 -104.999860380695992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.1502 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8746 % Double Excitation Contribution (+/-): 0.0928 % / 3.0326 % ||T1||/||T2|| : 5.5674 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.978416 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.090063 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.043372 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.057430 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.050262 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.066229 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.074853 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9915 Printed all single excitations greater than 0.196850 Printed all double excitations greater than 0.035357 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 18.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.0904 % Double Excitation Contribution (+/-): 0.7549 % / 2.1547 % ||T1||/||T2|| : 5.7766 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.567498 | | 2 3 | 2 1 | 29 | | 0.382621 | | 3 2 | 1 1 | 13 | | -0.567498 | | 3 2 | 2 1 | 14 | | 0.382621 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.036594 | | 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.036594 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9693 Printed all single excitations greater than 0.197069 Printed all double excitations greater than 0.034115 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 18.2660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8425 % Double Excitation Contribution (+/-): 0.7955 % / 3.3620 % ||T1||/||T2|| : 4.8014 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.579655 | | 2 3 | 2 1 | 29 | | -0.362508 | | 3 2 | 1 1 | 13 | | -0.579656 | | 3 2 | 2 1 | 14 | | 0.362508 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | 0.047741 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | 0.047741 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | -0.052364 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9706 Printed all single excitations greater than 0.195798 Printed all double excitations greater than 0.040780 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 86 Number of t2 amplitudes : 8804 Total number of amplitudes in ccsd : 8890 Iter. 1: Coupled cluster RSTAR energy : -105.6711240537045740 Iter. 1: Coupled cluster CC3 energy : -105.6807186467871134 Iter. 2: Coupled cluster CC3 energy : -105.6802503412582581 Iter. 3: Coupled cluster CC3 energy : -105.6806878692681693 Iter. 4: Coupled cluster CC3 energy : -105.6809994296298783 Iter. 5: Coupled cluster CC3 energy : -105.6810338726645710 Iter. 6: Coupled cluster CC3 energy : -105.6809998623808298 Iter. 7: Coupled cluster CC3 energy : -105.6810111824396046 Iter. 8: Coupled cluster CC3 energy : -105.6810109711398411 Iter. 9: Coupled cluster CC3 energy : -105.6810095130051508 Iter. 10: Coupled cluster CC3 energy : -105.6810097491331675 Iter. 11: Coupled cluster CC3 energy : -105.6810096800551122 Iter. 12: Coupled cluster CC3 energy : -105.6810095922622281 Iter. 13: Coupled cluster CC3 energy : -105.6810095965881402 CC3 energy converged to within 0.10D-07 is -105.681009596588 Final 2-norm of the CC vector function: 3.80630599D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.3919795374 Total RSTAR energy: -105.6711240537 Total CC3 energy: -105.6810095966 +--------------------------------------------+ ! 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: 8890 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= 0.228696 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1475749630 4.0157190175 2 0.1647779320 4.4838356176 3 0.2236564589 6.0860018340 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.533434633606902 @@ 1 2 -105.516231664563520 @@ 1 3 -105.457353137696117 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0157 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0378 % Double Excitation Contribution : 18.9622 % ||T1||/||T2|| : 2.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.623869 | | 1 1 | 2 2 | 30 | | -0.457828 | | 1 1 | 3 2 | 31 | | 0.401439 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.110340 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.197684 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.210162 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.091605 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.166363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.180042 Printed all double excitations greater than 0.087091 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6411 % Double Excitation Contribution : 14.3589 % ||T1||/||T2|| : 2.4422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.458677 | | 1 1 | 2 2 | 30 | | 0.713583 | | 1 1 | 3 2 | 31 | | 0.208237 | | 1 1 | 4 2 | 32 | | 0.296692 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.086514 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.157790 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.144483 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.098005 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.141825 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.111282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.185085 Printed all double excitations greater than 0.075786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0860 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7143 % Double Excitation Contribution : 13.2857 % ||T1||/||T2|| : 2.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.416329 | | 1 1 | 2 2 | 30 | | 0.191002 | | 1 1 | 3 2 | 31 | | 0.692122 | | 1 1 | 4 2 | 32 | | -0.334970 | | 1 1 | 7 2 | 35 | | -0.200943 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.086133 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.136005 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.094262 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.073772 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.149617 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.142448 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.118278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.186241 Printed all double excitations greater than 0.072899 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= 0.223656 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147590 4.016123 2 0.164780 4.483883 3 0.223660 6.086101 Converged root to diff. -0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.457349502240774 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0161 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.0376 % Double Excitation Contribution : 18.9624 % ||T1||/||T2|| : 2.0673 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.623926 | | 1 1 | 2 2 | 30 | | -0.457778 | | 1 1 | 3 2 | 31 | | 0.401425 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.110351 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.197689 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.210175 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.091606 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.166352 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9442 Printed all single excitations greater than 0.180042 Printed all double excitations greater than 0.087092 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4839 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6410 % Double Excitation Contribution : 14.3590 % ||T1||/||T2|| : 2.4422 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.458675 | | 1 1 | 2 2 | 30 | | 0.713582 | | 1 1 | 3 2 | 31 | | 0.208257 | | 1 1 | 4 2 | 32 | | 0.296682 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.086513 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.157793 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.144483 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.098001 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.141823 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.111283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.185085 Printed all double excitations greater than 0.075786 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0861 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.7145 % Double Excitation Contribution : 13.2855 % ||T1||/||T2|| : 2.5548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | -0.416300 | | 1 1 | 2 2 | 30 | | 0.190954 | | 1 1 | 3 2 | 31 | | 0.692142 | | 1 1 | 4 2 | 32 | | -0.334989 | | 1 1 | 7 2 | 35 | | -0.200946 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.086128 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.135992 | | 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.094259 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.073785 | | 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.149621 | | 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.142452 | | 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.118280 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9687 Printed all single excitations greater than 0.186241 Printed all double excitations greater than 0.072899 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= 0.164780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147781 4.021316 2 0.164880 4.486625 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= 0.164880 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147780 4.021309 2 0.164880 4.486624 Converged root to diff. 0.000000 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.516129197973967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1503 % Double Excitation Contribution : 18.8497 % ||T1||/||T2|| : 2.0749 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.625097 | | 1 1 | 2 2 | 30 | | -0.457367 | | 1 1 | 3 2 | 31 | | 0.401622 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.110017 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.196862 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.209701 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.091245 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.165702 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.180167 Printed all double excitations greater than 0.086832 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4866 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.7637 % Double Excitation Contribution : 14.2363 % ||T1||/||T2|| : 2.4544 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.458478 | | 1 1 | 2 2 | 30 | | 0.714539 | | 1 1 | 3 2 | 31 | | 0.208031 | | 1 1 | 4 2 | 32 | | 0.296911 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.085893 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.156740 | | 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.143701 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.097809 | | 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.141113 | | 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.110911 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.185217 Printed all double excitations greater than 0.075462 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147780 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147833 4.022748 Converged root to diff. -0.000053 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.533176310266455 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0227 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.1799 % Double Excitation Contribution : 18.8201 % ||T1||/||T2|| : 2.0769 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.625277 | | 1 1 | 2 2 | 30 | | -0.457441 | | 1 1 | 3 2 | 31 | | 0.401620 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.109926 | | 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.196663 | | 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.209540 | | 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.091151 | | 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.165554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9444 Printed all single excitations greater than 0.180200 Printed all double excitations greater than 0.086764 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 17694 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= 0.214785 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0723119144 1.9677072858 2 0.1581349738 4.3030715292 3 0.2111155504 5.7447463535 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.608697682184612 @@ 1 2 -105.522874622783377 @@ 1 3 -105.469894046228603 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3751 % Double Excitation Contribution (+/-): 0.0989 % / 0.5259 % ||T1||/||T2|| : 12.6108 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.515842 | | 1 1 | 2 2 | 30 | | -0.448450 | | 1 1 | 3 2 | 31 | | 0.610653 | | 1 1 | 4 2 | 32 | | -0.240011 | | 1 1 | 7 2 | 35 | | -0.263420 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.022506 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.017607 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.019905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8821 % Double Excitation Contribution (+/-): 0.1361 % / 3.9818 % ||T1||/||T2|| : 4.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.439605 | | 1 1 | 2 2 | 30 | | 0.746034 | | 1 1 | 3 2 | 31 | | 0.280431 | | 1 1 | 4 2 | 32 | | 0.330186 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.106243 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051861 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.103614 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046084 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043189 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.047610 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7447 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0957 % Double Excitation Contribution (+/-): 0.1091 % / 4.7952 % ||T1||/||T2|| : 4.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.654681 | | 1 1 | 2 2 | 30 | | -0.254845 | | 1 1 | 3 2 | 31 | | -0.578228 | | 1 1 | 4 2 | 32 | | 0.230821 | | 1 1 | 7 2 | 35 | | 0.248641 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.047711 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.133803 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.061310 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.045510 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.066406 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.084903 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.044445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044291 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= 0.211116 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.072310 1.967655 2 0.158125 4.302798 3 0.211104 5.744435 Converged root to diff. 0.000011 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.469905474301797 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9677 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3751 % Double Excitation Contribution (+/-): 0.0989 % / 0.5260 % ||T1||/||T2|| : 12.6106 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.515861 | | 1 1 | 2 2 | 30 | | -0.448440 | | 1 1 | 3 2 | 31 | | 0.610650 | | 1 1 | 4 2 | 32 | | -0.240001 | | 1 1 | 7 2 | 35 | | -0.263418 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.022508 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.017607 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.019905 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199374 Printed all double excitations greater than 0.015810 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3028 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8821 % Double Excitation Contribution (+/-): 0.1361 % / 3.9818 % ||T1||/||T2|| : 4.8254 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.439601 | | 1 1 | 2 2 | 30 | | 0.746040 | | 1 1 | 3 2 | 31 | | 0.280412 | | 1 1 | 4 2 | 32 | | 0.330194 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.106243 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051861 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.103613 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.046085 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043189 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.047609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195839 Printed all double excitations greater than 0.040585 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.7444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0957 % Double Excitation Contribution (+/-): 0.1091 % / 4.7952 % ||T1||/||T2|| : 4.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.654665 | | 1 1 | 2 2 | 30 | | -0.254840 | | 1 1 | 3 2 | 31 | | -0.578245 | | 1 1 | 4 2 | 32 | | 0.230825 | | 1 1 | 7 2 | 35 | | 0.248648 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.047710 | | 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.133802 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.061310 | | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.045509 | | 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.066405 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | 0.084904 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.044446 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9913 Printed all single excitations greater than 0.195034 Printed all double excitations greater than 0.044291 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= 0.158125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.072317 1.967854 2 0.158178 4.304229 Converged root to diff. -0.000053 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.522832081987701 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3772 % Double Excitation Contribution (+/-): 0.0986 % / 0.5242 % ||T1||/||T2|| : 12.6321 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.515963 | | 1 1 | 2 2 | 30 | | -0.448440 | | 1 1 | 3 2 | 31 | | 0.610667 | | 1 1 | 4 2 | 32 | | -0.239911 | | 1 1 | 7 2 | 35 | | -0.263357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.022448 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.017555 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.019867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.199376 Printed all double excitations greater than 0.015783 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3042 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9199 % Double Excitation Contribution (+/-): 0.1350 % / 3.9451 % ||T1||/||T2|| : 4.8486 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.439725 | | 1 1 | 2 2 | 30 | | 0.746154 | | 1 1 | 3 2 | 31 | | 0.280568 | | 1 1 | 4 2 | 32 | | 0.330215 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.105617 | | 1 1 1 1 | 4 1 2 2 | 32 29 | (-) 525 | 0.051572 | | 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.103068 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.045949 | | 1 1 1 1 | 7 2 2 2 | 35 30 | (-) 625 | 0.043025 | | 1 1 1 1 | 4 3 2 2 | 32 31 | (-) 527 | 0.047387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.195877 Printed all double excitations greater than 0.040398 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.072317 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.072328 1.968139 Converged root to diff. -0.000010 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.608681813335934 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9681 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 99.3806 % Double Excitation Contribution (+/-): 0.0979 % / 0.5215 % ||T1||/||T2|| : 12.6669 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 29 | | 0.516094 | | 1 1 | 2 2 | 30 | | -0.448413 | | 1 1 | 3 2 | 31 | | 0.610719 | | 1 1 | 4 2 | 32 | | -0.239782 | | 1 1 | 7 2 | 35 | | -0.263263 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.022356 | | 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.017466 | | 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.019786 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.199380 Printed all double excitations greater than 0.015740 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.302750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1605445194 4.3686386008 2 0.2488850554 6.7725068678 3 0.2981552789 8.1132178495 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.520465077165341 @@ 2 2 -105.432124541145171 @@ 2 3 -105.382854317646519 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5625 % Double Excitation Contribution : 17.4375 % ||T1||/||T2|| : 2.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.792539 | | 2 1 | 2 2 | 17 | | -0.434912 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.144932 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.167430 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.191235 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.098514 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.115514 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.100323 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.091361 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.109103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.181728 Printed all double excitations greater than 0.083517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3999 % Double Excitation Contribution : 17.6001 % ||T1||/||T2|| : 2.1637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.438773 | | 2 1 | 2 2 | 17 | | 0.752316 | | 2 1 | 4 2 | 19 | | -0.187688 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.102164 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102356 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.094766 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.098000 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.139779 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.151905 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.193169 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.091563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.181549 Printed all double excitations greater than 0.083905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9228 % Double Excitation Contribution : 16.0772 % ||T1||/||T2|| : 2.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.891141 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151827 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.180961 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.196676 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.107822 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.130747 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.102904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.183219 Printed all double excitations greater than 0.080193 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= 0.298155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160553 4.368866 2 0.248892 6.772708 3 0.298162 8.113414 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.382847110531770 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5629 % Double Excitation Contribution : 17.4371 % ||T1||/||T2|| : 2.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.792549 | | 2 1 | 2 2 | 17 | | -0.434898 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.144925 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.167421 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.191228 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.098510 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.115509 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.100323 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.091369 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.109111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.181728 Printed all double excitations greater than 0.083516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4090 % Double Excitation Contribution : 17.5910 % ||T1||/||T2|| : 2.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.438796 | | 2 1 | 2 2 | 17 | | 0.752363 | | 2 1 | 4 2 | 19 | | -0.187678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.102146 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102345 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.094715 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.097964 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.139735 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.151862 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.193120 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.091546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.181559 Printed all double excitations greater than 0.083883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9228 % Double Excitation Contribution : 16.0772 % ||T1||/||T2|| : 2.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.891142 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151828 | | 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.180962 | | 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.196677 | | 2 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.107822 | | 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.130747 | | 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.102904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.183219 Printed all double excitations greater than 0.080193 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= 0.248892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160624 4.370798 2 0.248957 6.774467 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.432052506812624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6918 % Double Excitation Contribution : 17.3082 % ||T1||/||T2|| : 2.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.793236 | | 2 1 | 2 2 | 17 | | -0.435121 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.144230 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.166582 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.190463 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.098063 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.115207 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.100074 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.090950 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.108742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.181870 Printed all double excitations greater than 0.083206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5229 % Double Excitation Contribution : 17.4771 % ||T1||/||T2|| : 2.1730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.439069 | | 2 1 | 2 2 | 17 | | 0.752911 | | 2 1 | 4 2 | 19 | | -0.187756 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.101976 | | 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102142 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.094196 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.097475 | | 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.139197 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.151253 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.192531 | | 4 1 3 1 | 6 22 1 1 | 64 22 | 1408 | 0.091231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.181684 Printed all double excitations greater than 0.083611 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160749 4.374192 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160748 4.374186 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.520261204087220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8882 % Double Excitation Contribution : 17.1118 % ||T1||/||T2|| : 2.2009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.794312 | | 2 1 | 2 2 | 17 | | -0.435409 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.143170 | | 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.165298 | | 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.189283 | | 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.097371 | | 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.114739 | | 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.099676 | | 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | -0.090329 | | 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | 0.108182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.182086 Printed all double excitations greater than 0.082733 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.299318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1575933451 4.2883330625 2 0.2448082856 6.6615723181 3 0.2957877832 8.0487950139 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.523416251485983 @@ 2 2 -105.436201310956150 @@ 2 3 -105.385221813366371 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3738 % Double Excitation Contribution (+/-): 0.1183 % / 4.5079 % ||T1||/||T2|| : 4.5405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.829533 | | 2 1 | 2 2 | 17 | | -0.498949 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.073486 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.084561 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.096937 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.049121 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.060170 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.051288 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.045278 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.054738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3557 % Double Excitation Contribution (+/-): 0.1142 % / 4.5301 % ||T1||/||T2|| : 4.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.495714 | | 2 1 | 2 2 | 17 | | 0.786420 | | 2 1 | 4 2 | 19 | | -0.232463 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052566 | | 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047389 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046423 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.055064 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.061482 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.067311 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.076050 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.087683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195300 Printed all double excitations greater than 0.043101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5902 % Double Excitation Contribution (+/-): 0.1224 % / 4.2875 % ||T1||/||T2|| : 4.6558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.949722 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.079828 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.093162 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.103910 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.054302 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.065507 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.054332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.041999 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= 0.295788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157582 4.288025 2 0.244797 6.661278 3 0.295779 8.048546 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.385230947347267 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3738 % Double Excitation Contribution (+/-): 0.1183 % / 4.5079 % ||T1||/||T2|| : 4.5405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.829545 | | 2 1 | 2 2 | 17 | | -0.498929 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.073488 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.084562 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.096939 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.049122 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.060171 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.051289 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.045276 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.054736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3557 % Double Excitation Contribution (+/-): 0.1142 % / 4.5301 % ||T1||/||T2|| : 4.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.495689 | | 2 1 | 2 2 | 17 | | 0.786432 | | 2 1 | 4 2 | 19 | | -0.232467 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052567 | | 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047389 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046421 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.055061 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.061479 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.067312 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.076051 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.087685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195300 Printed all double excitations greater than 0.043101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5902 % Double Excitation Contribution (+/-): 0.1224 % / 4.2874 % ||T1||/||T2|| : 4.6558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 3 2 | 18 | | 0.949720 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.079828 | | 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.093162 | | 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.103910 | | 2 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.054302 | | 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.065506 | | 2 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.054332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.041999 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= 0.244797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157646 4.289753 2 0.244861 6.663000 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.436148848273490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4174 % Double Excitation Contribution (+/-): 0.1172 % / 4.4654 % ||T1||/||T2|| : 4.5631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.829692 | | 2 1 | 2 2 | 17 | | -0.499098 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.073046 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.084016 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.096462 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.048827 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.059959 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.051123 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.045002 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.054494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195364 Printed all double excitations greater than 0.042814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3963 % Double Excitation Contribution (+/-): 0.1131 % / 4.4907 % ||T1||/||T2|| : 4.5521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.495995 | | 2 1 | 2 2 | 17 | | 0.786467 | | 2 1 | 4 2 | 19 | | -0.232477 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052404 | | 2 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047244 | | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.046152 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.054723 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.061178 | | 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.066969 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.075647 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.087285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195342 Printed all double excitations greater than 0.042913 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157726 4.291948 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.523283399762448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4820 % Double Excitation Contribution (+/-): 0.1156 % / 4.4023 % ||T1||/||T2|| : 4.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 16 | | 0.829987 | | 2 1 | 2 2 | 17 | | -0.499242 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.072397 | | 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.083233 | | 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.095725 | | 1 1 2 1 | 12 21 1 1 | 42 21 | (-) 1322 | -0.048400 | | 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.059657 | | 1 1 2 1 | 15 21 1 1 | 45 21 | (-) 1325 | -0.050854 | | 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | 0.044595 | | 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | -0.054118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042511 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 8256 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= 0.302750 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1605445194 4.3686386008 2 0.2488850554 6.7725068678 3 0.2981552789 8.1132178495 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.520465077165355 @@ 3 2 -105.432124541145157 @@ 3 3 -105.382854317646547 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3686 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5625 % Double Excitation Contribution : 17.4375 % ||T1||/||T2|| : 2.1759 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.792539 | | 3 1 | 2 2 | 17 | | -0.434912 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.144932 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.167430 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.191235 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.098514 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.115514 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.100323 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.091361 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.109103 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.181728 Printed all double excitations greater than 0.083517 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7725 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3999 % Double Excitation Contribution : 17.6001 % ||T1||/||T2|| : 2.1637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.438773 | | 3 1 | 2 2 | 17 | | 0.752316 | | 3 1 | 4 2 | 19 | | -0.187688 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.102164 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102356 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.094766 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.098000 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.139779 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.151905 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.193169 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.091563 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.181549 Printed all double excitations greater than 0.083905 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1132 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9228 % Double Excitation Contribution : 16.0772 % ||T1||/||T2|| : 2.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.891141 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151827 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.180961 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.196676 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.107822 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.130747 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.102904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.183219 Printed all double excitations greater than 0.080193 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= 0.298155 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160553 4.368866 2 0.248892 6.772708 3 0.298162 8.113414 Converged root to diff. -0.000007 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.382847110531799 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3689 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5629 % Double Excitation Contribution : 17.4371 % ||T1||/||T2|| : 2.1760 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.792549 | | 3 1 | 2 2 | 17 | | -0.434898 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.144925 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.167421 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.191228 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.098510 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.115509 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.100323 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.091369 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.109111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.181728 Printed all double excitations greater than 0.083516 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.4090 % Double Excitation Contribution : 17.5910 % ||T1||/||T2|| : 2.1644 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.438796 | | 3 1 | 2 2 | 17 | | 0.752363 | | 3 1 | 4 2 | 19 | | -0.187678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.102146 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102345 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.094715 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.097964 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.139735 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.151862 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.193120 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.091546 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9600 Printed all single excitations greater than 0.181559 Printed all double excitations greater than 0.083883 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.1134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9228 % Double Excitation Contribution : 16.0772 % ||T1||/||T2|| : 2.2847 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.891142 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.151828 | | 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.180962 | | 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.196677 | | 3 1 1 1 | 7 24 2 1 | 22 24 | 1494 | 0.107822 | | 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | 0.130747 | | 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.102904 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9633 Printed all single excitations greater than 0.183219 Printed all double excitations greater than 0.080193 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= 0.248892 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160624 4.370798 2 0.248957 6.774467 Converged root to diff. -0.000065 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.432052506812624 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3708 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6918 % Double Excitation Contribution : 17.3082 % ||T1||/||T2|| : 2.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.793236 | | 3 1 | 2 2 | 17 | | -0.435121 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.144230 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.166582 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.190463 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.098063 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.115207 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.100074 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.090950 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.108742 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9779 Printed all single excitations greater than 0.181870 Printed all double excitations greater than 0.083206 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.7745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5229 % Double Excitation Contribution : 17.4771 % ||T1||/||T2|| : 2.1730 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.439069 | | 3 1 | 2 2 | 17 | | 0.752911 | | 3 1 | 4 2 | 19 | | -0.187756 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.101976 | | 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.102142 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.094196 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.097475 | | 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.139197 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.151253 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.192531 | | 1 1 3 1 | 28 22 1 1 | 64 22 | 1408 | 0.091231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9601 Printed all single excitations greater than 0.181684 Printed all double excitations greater than 0.083611 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160624 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160749 4.374192 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.160749 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.160748 4.374186 Converged root to diff. 0.000000 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.520261204087220 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8882 % Double Excitation Contribution : 17.1118 % ||T1||/||T2|| : 2.2009 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.794312 | | 3 1 | 2 2 | 17 | | -0.435409 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.143170 | | 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.165298 | | 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.189283 | | 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.097371 | | 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.114739 | | 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.099676 | | 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | -0.090329 | | 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | 0.108182 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9781 Printed all single excitations greater than 0.182086 Printed all double excitations greater than 0.082733 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 16448 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= 0.299318 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1575933451 4.2883330625 2 0.2448082856 6.6615723181 3 0.2957877832 8.0487950139 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.523416251485983 @@ 3 2 -105.436201310956150 @@ 3 3 -105.385221813366400 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2883 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3738 % Double Excitation Contribution (+/-): 0.1183 % / 4.5079 % ||T1||/||T2|| : 4.5405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.829533 | | 3 1 | 2 2 | 17 | | -0.498949 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.073486 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.084561 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.096937 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.049121 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.060170 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.051288 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.045278 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.054738 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6616 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3557 % Double Excitation Contribution (+/-): 0.1142 % / 4.5301 % ||T1||/||T2|| : 4.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.495714 | | 3 1 | 2 2 | 17 | | 0.786420 | | 3 1 | 4 2 | 19 | | -0.232463 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052566 | | 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047389 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046423 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.055064 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.061482 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.067311 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.076050 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.087683 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195300 Printed all double excitations greater than 0.043101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0488 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5902 % Double Excitation Contribution (+/-): 0.1224 % / 4.2875 % ||T1||/||T2|| : 4.6558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.949722 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.079828 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.093162 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.103910 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.054302 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.065507 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.054332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.041999 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= 0.295788 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157582 4.288025 2 0.244797 6.661278 3 0.295779 8.048546 Converged root to diff. 0.000009 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.385230947347296 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3738 % Double Excitation Contribution (+/-): 0.1183 % / 4.5079 % ||T1||/||T2|| : 4.5405 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.829545 | | 3 1 | 2 2 | 17 | | -0.498929 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.073488 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.084562 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.096939 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.049122 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.060171 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.051289 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.045276 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.054736 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195319 Printed all double excitations greater than 0.043017 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6613 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3557 % Double Excitation Contribution (+/-): 0.1142 % / 4.5301 % ||T1||/||T2|| : 4.5312 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.495689 | | 3 1 | 2 2 | 17 | | 0.786432 | | 3 1 | 4 2 | 19 | | -0.232467 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052567 | | 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047389 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046421 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.055061 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.061479 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.067312 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.076051 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.087685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195300 Printed all double excitations greater than 0.043101 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 8.0485 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5902 % Double Excitation Contribution (+/-): 0.1224 % / 4.2874 % ||T1||/||T2|| : 4.6558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 3 2 | 18 | | 0.949720 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.079828 | | 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.093162 | | 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.103910 | | 3 1 1 1 | 7 24 2 1 | 22 24 | (-) 1494 | -0.054302 | | 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | -0.065506 | | 3 1 1 1 | 10 24 2 1 | 25 24 | (-) 1497 | -0.054332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9685 Printed all single excitations greater than 0.195540 Printed all double excitations greater than 0.041999 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= 0.244797 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157646 4.289753 2 0.244861 6.663000 Converged root to diff. -0.000063 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.436148848273490 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2898 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4174 % Double Excitation Contribution (+/-): 0.1172 % / 4.4654 % ||T1||/||T2|| : 4.5631 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.829692 | | 3 1 | 2 2 | 17 | | -0.499098 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.073046 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.084016 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.096462 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.048827 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.059959 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.051123 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.045002 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.054494 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195364 Printed all double excitations greater than 0.042814 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3963 % Double Excitation Contribution (+/-): 0.1131 % / 4.4907 % ||T1||/||T2|| : 4.5521 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.495995 | | 3 1 | 2 2 | 17 | | 0.786467 | | 3 1 | 4 2 | 19 | | -0.232477 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.052404 | | 3 1 1 1 | 3 23 1 1 | 3 23 | (-) 1411 | -0.047244 | | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.046152 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.054723 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.061178 | | 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.066969 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.075647 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.087285 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9748 Printed all single excitations greater than 0.195342 Printed all double excitations greater than 0.042913 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.157646 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.157726 4.291948 Converged root to diff. -0.000081 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.523283399762448 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2919 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4820 % Double Excitation Contribution (+/-): 0.1156 % / 4.4023 % ||T1||/||T2|| : 4.5972 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 16 | | 0.829987 | | 3 1 | 2 2 | 17 | | -0.499242 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.072397 | | 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.083233 | | 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.095725 | | 1 1 3 1 | 6 21 1 1 | 42 21 | (-) 1322 | -0.048400 | | 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.059657 | | 1 1 3 1 | 9 21 1 1 | 45 21 | (-) 1325 | -0.050854 | | 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | 0.044595 | | 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | -0.054118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195430 Printed all double excitations greater than 0.042511 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 7750 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= 0.672129 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2950600454 8.0289922598 2 0.5694491748 15.4955002834 3 0.6482276103 17.6391705607 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.385949551211567 @@ 4 2 -105.111560421791566 @@ 4 3 -105.032781986240423 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.5559 % Double Excitation Contribution : 17.4441 % ||T1||/||T2|| : 2.1755 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.903197 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.218962 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.112129 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.128897 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.113505 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.166359 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.191189 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.181721 Printed all double excitations greater than 0.083532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.4955 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5070 % Double Excitation Contribution : 96.4930 % ||T1||/||T2|| : 0.1906 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.038363 | | 3 2 | 1 1 | 13 | | -0.038363 | | 4 1 | 1 2 | 7 | | 0.151711 | | 4 1 | 2 2 | 8 | | -0.082738 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.314431 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.372688 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.372688 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.399522 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.327016 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.211010 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.211445 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8748 Printed all single excitations greater than 0.037454 Printed all double excitations greater than 0.196462 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6392 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.3743 % Double Excitation Contribution : 26.6257 % ||T1||/||T2|| : 1.6600 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.514517 | | 2 3 | 2 1 | 29 | | -0.297615 | | 3 2 | 1 1 | 13 | | 0.514517 | | 3 2 | 2 1 | 14 | | -0.297615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.202674 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.133921 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.104737 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.123714 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.110676 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.104737 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.123713 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9113 Printed all single excitations greater than 0.171318 Printed all double excitations greater than 0.103200 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= 0.648228 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295098 8.030022 2 0.570839 15.533306 3 0.648817 17.655205 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= 0.648817 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295097 8.029992 2 0.570804 15.532379 3 0.648806 17.654900 Converged root to diff. 0.000011 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.032203932661076 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0300 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6317 % Double Excitation Contribution : 17.3683 % ||T1||/||T2|| : 2.1812 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.903612 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.218469 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.111872 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.128702 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.113358 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.165877 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.190626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.181804 Printed all double excitations greater than 0.083351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.5324 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.5551 % Double Excitation Contribution : 96.4449 % ||T1||/||T2|| : 0.1920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.038847 | | 3 2 | 1 1 | 13 | | -0.038847 | | 4 1 | 1 2 | 7 | | 0.152306 | | 4 1 | 2 2 | 8 | | -0.083777 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.312004 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.371289 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.371289 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.399740 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.328688 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.211593 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.211811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8739 Printed all single excitations greater than 0.037710 Printed all double excitations greater than 0.196413 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 17.6549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.2560 % Double Excitation Contribution : 25.7440 % ||T1||/||T2|| : 1.6984 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | 0.517228 | | 2 3 | 2 1 | 29 | | -0.300572 | | 3 2 | 1 1 | 13 | | 0.517228 | | 3 2 | 2 1 | 14 | | -0.300572 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.196006 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | -0.129746 | | 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.103818 | | 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.122855 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.107257 | | 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.103818 | | 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.122855 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9134 Printed all single excitations greater than 0.172344 Printed all double excitations greater than 0.101477 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= 0.570804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295218 8.033280 2 0.575086 15.648897 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= 0.575086 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295210 8.033076 2 0.574861 15.642750 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= 0.574861 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295211 8.033087 2 0.574873 15.643077 Converged root to diff. -0.000012 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.106137079886906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0331 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8575 % Double Excitation Contribution : 17.1425 % ||T1||/||T2|| : 2.1985 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.904850 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.217009 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.111086 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.128120 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.112866 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.164464 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.188936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.182052 Printed all double excitations greater than 0.082807 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.6431 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 3.7047 % Double Excitation Contribution : 96.2953 % ||T1||/||T2|| : 0.1961 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.040300 | | 3 2 | 1 1 | 13 | | -0.040300 | | 4 1 | 1 2 | 7 | | 0.153952 | | 4 1 | 2 2 | 8 | | -0.087269 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | 976 | 0.305050 | | 3 2 1 1 | 2 1 2 2 | 17 16 | 977 | -0.367165 | | 3 2 1 1 | 1 2 2 2 | 16 17 | 1040 | -0.367165 | | 3 2 1 1 | 2 2 2 2 | 17 17 | 1041 | 0.400179 | | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | 0.333605 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.213319 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.212872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.8715 Printed all single excitations greater than 0.038495 Printed all double excitations greater than 0.196260 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295211 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295594 8.043514 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295594 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295593 8.043499 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.385416421373137 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.5452 % Double Excitation Contribution : 16.4548 % ||T1||/||T2|| : 2.2533 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.908615 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.212467 | | 4 1 1 1 | 2 14 1 1 | 2 14 | 4644 | 0.108626 | | 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.126265 | | 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.111323 | | 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.160164 | | 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.183798 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9850 Printed all single excitations greater than 0.182806 Printed all double excitations greater than 0.081129 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 15458 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= 0.671264 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2955242767 8.0416246366 2 0.5850985045 15.9213402073 3 0.6173969626 16.8002259594 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.385485319891743 @@ 4 2 -105.095911092064597 @@ 4 3 -105.063612633986324 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9608 % Double Excitation Contribution (+/-): 0.1311 % / 4.9081 % ||T1||/||T2|| : 4.3410 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.968719 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.116443 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.058838 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.069164 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.060969 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.088563 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.101471 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.194896 Printed all double excitations greater than 0.044896 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 15.9213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.1667 % Double Excitation Contribution (+/-): 0.2791 % / 95.5542 % ||T1||/||T2|| : 0.2085 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.115508 | | 2 3 | 2 1 | 29 | | 0.083274 | | 3 2 | 1 1 | 13 | | 0.115508 | | 3 2 | 2 1 | 14 | | -0.083274 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.410446 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.450521 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.218588 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.450521 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | 0.427096 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | 0.218588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9450 Printed all single excitations greater than 0.040825 Printed all double excitations greater than 0.195789 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.5109 % Double Excitation Contribution (+/-): 0.6244 % / 64.8647 % ||T1||/||T2|| : 0.7259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.502745 | | 4 1 | 2 2 | 8 | | -0.300456 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.527705 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.226105 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.320221 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.313471 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.243132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.117492 Printed all double excitations greater than 0.161851 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= 0.617397 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295590 8.043424 2 0.588675 16.018652 3 0.619506 16.857612 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= 0.619506 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295593 8.043496 2 0.588539 16.014950 3 0.619431 16.855563 Converged root to diff. 0.000075 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.061579020159741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0435 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0209 % Double Excitation Contribution (+/-): 0.1293 % / 4.8497 % ||T1||/||T2|| : 4.3685 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.969025 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.115724 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.058444 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.068883 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.060732 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.087902 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.100676 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.194957 Printed all double excitations greater than 0.044628 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0149 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.5658 % Double Excitation Contribution (+/-): 0.2910 % / 95.1432 % ||T1||/||T2|| : 0.2187 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.120868 | | 2 3 | 2 1 | 29 | | 0.087227 | | 3 2 | 1 1 | 13 | | 0.120868 | | 3 2 | 2 1 | 14 | | -0.087227 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.405096 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.448485 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.219186 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.448485 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | 0.428819 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | 0.219186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9438 Printed all single excitations greater than 0.042736 Printed all double excitations greater than 0.195381 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 16.8556 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 34.7119 % Double Excitation Contribution (+/-): 0.6315 % / 64.6566 % ||T1||/||T2|| : 0.7292 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.500639 | | 4 1 | 2 2 | 8 | | -0.307201 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | -0.526366 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | 0.226438 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | 0.320819 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | -0.312017 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | 0.243681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.117834 Printed all double excitations greater than 0.161602 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= 0.588539 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295618 8.044185 2 0.590501 16.068338 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= 0.590501 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295627 8.044409 2 0.590379 16.065038 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= 0.590379 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295626 8.044396 2 0.590387 16.065235 Converged root to diff. -0.000007 for root 2 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.090623062751604 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0444 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0516 % Double Excitation Contribution (+/-): 0.1286 % / 4.8198 % ||T1||/||T2|| : 4.3828 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.969181 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.115357 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.058232 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.068741 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.060616 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.087552 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.100267 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9910 Printed all single excitations greater than 0.194989 Printed all double excitations greater than 0.044490 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 16.0652 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 4.7956 % Double Excitation Contribution (+/-): 0.2975 % / 94.9069 % ||T1||/||T2|| : 0.2244 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 28 | | -0.123868 | | 2 3 | 2 1 | 29 | | 0.089400 | | 3 2 | 1 1 | 13 | | 0.123868 | | 3 2 | 2 1 | 14 | | -0.089400 | +-----------------------------------------------------------------------------+ | 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 976 | 0.402316 | | 3 2 1 1 | 2 1 2 2 | 17 16 | (-) 977 | -0.447359 | | 3 2 1 1 | 4 1 2 2 | 19 16 | (-) 979 | 0.219456 | | 3 2 1 1 | 1 2 2 2 | 16 17 | (-) 1040 | -0.447359 | | 3 2 1 1 | 2 2 2 2 | 17 17 | (-) 1041 | 0.429622 | | 3 2 1 1 | 1 4 2 2 | 16 19 | (-) 1168 | 0.219456 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9432 Printed all single excitations greater than 0.043798 Printed all double excitations greater than 0.195146 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295626 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295965 8.053605 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.295965 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.295966 8.053631 Converged root to diff. -0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.385044076608992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 8.0536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3139 % Double Excitation Contribution (+/-): 0.1216 % / 4.5645 % ||T1||/||T2|| : 4.5100 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 7 | | 0.970514 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.112135 | | 4 1 1 1 | 2 14 1 1 | 2 14 | (-) 4644 | -0.056408 | | 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.067463 | | 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.059500 | | 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.084633 | | 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.096779 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9911 Printed all single excitations greater than 0.195258 Printed all double excitations greater than 0.043295 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.3919795374 Total MP2 energy: -105.6701827220 Total CC2 energy: -105.6738600690 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1593064 | 4.33495 | 34963.721 | 92.12 | | ^1A1 | 2 | 0.1626103 | 4.42485 | 35688.830 | 92.47 | | ^1A1 | 3 | 0.2233823 | 6.07854 | 49026.743 | 92.97 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0726540 | 1.97702 | 15945.707 | 99.47 | | ^3A1 | 2 | 0.1578593 | 4.29557 | 34646.114 | 97.85 | | ^3A1 | 3 | 0.2096962 | 5.70612 | 46023.003 | 97.35 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1597909 | 4.34813 | 35070.049 | 90.12 | | ^1B1 | 2 | 0.2485903 | 6.76449 | 54559.269 | 90.22 | | ^1B1 | 3 | 0.2997744 | 8.15728 | 65792.873 | 91.42 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1585235 | 4.31364 | 34791.884 | 97.66 | | ^3B1 | 2 | 0.2434230 | 6.62388 | 53425.182 | 97.52 | | ^3B1 | 3 | 0.2993880 | 8.14676 | 65708.073 | 97.94 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1597909 | 4.34813 | 35070.049 | 90.12 | | ^1B2 | 2 | 0.2485903 | 6.76449 | 54559.269 | 90.22 | | ^1B2 | 3 | 0.2997744 | 8.15728 | 65792.873 | 91.42 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1585235 | 4.31364 | 34791.884 | 97.66 | | ^3B2 | 2 | 0.2434230 | 6.62388 | 53425.182 | 97.52 | | ^3B2 | 3 | 0.2993880 | 8.14676 | 65708.073 | 97.94 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2969044 | 8.07918 | 65162.973 | 91.30 | | ^1A2 | 2 | 0.6162370 | 16.76866 | 135248.394 | 88.42 | | ^1A2 | 3 | 0.6176093 | 16.80600 | 135549.562 | 88.51 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2995036 | 8.14991 | 65733.438 | 97.81 | | ^3A2 | 2 | 0.6153468 | 16.74444 | 135053.016 | 95.01 | | ^3A2 | 3 | 0.6180034 | 16.81673 | 135636.071 | 94.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5145536333 2 ^1A1 -105.5112497925 3 ^1A1 -105.4504777873 1 ^3A1 -105.6012060796 2 ^3A1 -105.5160007571 3 ^3A1 -105.4641638348 1 ^1B1 -105.5140691657 2 ^1B1 -105.4252697451 3 ^1B1 -105.3740856809 1 ^3B1 -105.5153365810 2 ^3B1 -105.4304370261 3 ^3B1 -105.3744720574 1 ^1B2 -105.5140691657 2 ^1B2 -105.4252697451 3 ^1B2 -105.3740856809 1 ^3B2 -105.5153365810 2 ^3B2 -105.4304370261 3 ^3B2 -105.3744720574 1 ^1A2 -105.3769557134 2 ^1A2 -105.0576230363 3 ^1A2 -105.0562508139 1 ^3A2 -105.3743564851 2 ^3A2 -105.0585132469 3 ^3A2 -105.0558566503 Total SCF energy: -105.3919795374 Total RSTAR energy: -105.6738600690 Total CCSD energy: -105.6711240537 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1577067 | 4.29142 | 34612.610 | 85.96 | | ^1A1 | 2 | 0.1699378 | 4.62424 | 37297.035 | 89.97 | | ^1A1 | 3 | 0.2286964 | 6.22315 | 50193.057 | 90.54 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0701089 | 1.90776 | 15387.133 | 99.48 | | ^3A1 | 2 | 0.1608837 | 4.37787 | 35309.901 | 97.28 | | ^3A1 | 3 | 0.2147847 | 5.84459 | 47139.796 | 96.70 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1652614 | 4.49699 | 36270.684 | 87.78 | | ^1B1 | 2 | 0.2534480 | 6.89667 | 55625.399 | 87.55 | | ^1B1 | 3 | 0.3027500 | 8.23825 | 66445.941 | 88.59 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1609071 | 4.37851 | 35315.035 | 96.98 | | ^3B1 | 2 | 0.2481776 | 6.75326 | 54468.690 | 96.91 | | ^3B1 | 3 | 0.2993176 | 8.14485 | 65692.613 | 97.05 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1652614 | 4.49699 | 36270.684 | 87.78 | | ^1B2 | 2 | 0.2534480 | 6.89667 | 55625.399 | 87.55 | | ^1B2 | 3 | 0.3027500 | 8.23825 | 66445.941 | 88.59 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1609071 | 4.37851 | 35315.035 | 96.98 | | ^3B2 | 2 | 0.2481776 | 6.75326 | 54468.690 | 96.91 | | ^3B2 | 3 | 0.2993176 | 8.14485 | 65692.613 | 97.05 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2998406 | 8.15908 | 65807.405 | 88.33 | | ^1A2 | 2 | 0.6678848 | 18.17407 | 146583.760 | 82.82 | | ^1A2 | 3 | 0.6721292 | 18.28957 | 147515.310 | 91.67 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2995135 | 8.15018 | 65735.625 | 96.87 | | ^3A2 | 2 | 0.6676148 | 18.16672 | 146524.510 | 97.09 | | ^3A2 | 3 | 0.6712637 | 18.26601 | 147325.346 | 95.84 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5134173967 2 ^1A1 -105.5011862589 3 ^1A1 -105.4424276583 1 ^3A1 -105.6010151157 2 ^3A1 -105.5102403062 3 ^3A1 -105.4563393358 1 ^1B1 -105.5058626542 2 ^1B1 -105.4176760849 3 ^1B1 -105.3683740660 1 ^3B1 -105.5102169133 2 ^3B1 -105.4229464381 3 ^3B1 -105.3718064834 1 ^1B2 -105.5058626542 2 ^1B2 -105.4176760849 3 ^1B2 -105.3683740660 1 ^3B2 -105.5102169133 2 ^3B2 -105.4229464381 3 ^3B2 -105.3718064834 1 ^1A2 -105.3712834509 2 ^1A2 -105.0032392952 3 ^1A2 -104.9989948401 1 ^3A2 -105.3716105050 2 ^3A2 -105.0035092569 3 ^3A2 -104.9998603807 Total SCF energy: -105.3919795374 Total RSTAR energy: -105.6711240537 Total CC3 energy: -105.6810095966 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1478333 | 4.02275 | 32445.656 | 81.18 | | ^1A1 | 2 | 0.1648804 | 4.48662 | 36187.064 | 85.76 | | ^1A1 | 3 | 0.2236601 | 6.08610 | 49087.716 | 86.71 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0723278 | 1.96814 | 15874.113 | 99.38 | | ^3A1 | 2 | 0.1581775 | 4.30423 | 34715.951 | 95.92 | | ^3A1 | 3 | 0.2111041 | 5.74444 | 46331.999 | 95.10 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1607484 | 4.37419 | 35280.194 | 82.89 | | ^1B1 | 2 | 0.2489571 | 6.77447 | 54639.765 | 82.52 | | ^1B1 | 3 | 0.2981625 | 8.11341 | 65439.101 | 83.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1577262 | 4.29195 | 34616.899 | 95.48 | | ^3B1 | 2 | 0.2448607 | 6.66300 | 53740.722 | 95.40 | | ^3B1 | 3 | 0.2957786 | 8.04855 | 64915.909 | 95.59 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1607484 | 4.37419 | 35280.194 | 82.89 | | ^1B2 | 2 | 0.2489571 | 6.77447 | 54639.765 | 82.52 | | ^1B2 | 3 | 0.2981625 | 8.11341 | 65439.101 | 83.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1577262 | 4.29195 | 34616.899 | 95.48 | | ^3B2 | 2 | 0.2448607 | 6.66300 | 53740.722 | 95.40 | | ^3B2 | 3 | 0.2957786 | 8.04855 | 64915.909 | 95.59 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.2955932 | 8.04350 | 64875.203 | 83.55 | | ^1A2 | 2 | 0.5748725 | 15.64308 | 126169.933 | 3.70 | | ^1A2 | 3 | 0.6488057 | 17.65490 | 142396.383 | 74.26 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.2959655 | 8.05363 | 64956.923 | 95.31 | | ^3A2 | 2 | 0.5903865 | 16.06523 | 129574.866 | 4.80 | | ^3A2 | 3 | 0.6194306 | 16.85556 | 135949.296 | 34.71 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.5331763103 2 ^1A1 -105.5161291980 3 ^1A1 -105.4573495022 1 ^3A1 -105.6086818133 2 ^3A1 -105.5228320820 3 ^3A1 -105.4699054743 1 ^1B1 -105.5202612041 2 ^1B1 -105.4320525068 3 ^1B1 -105.3828471105 1 ^3B1 -105.5232833998 2 ^3B1 -105.4361488483 3 ^3B1 -105.3852309473 1 ^1B2 -105.5202612041 2 ^1B2 -105.4320525068 3 ^1B2 -105.3828471105 1 ^3B2 -105.5232833998 2 ^3B2 -105.4361488483 3 ^3B2 -105.3852309473 1 ^1A2 -105.3854164214 2 ^1A2 -105.1061370799 3 ^1A2 -105.0322039327 1 ^3A2 -105.3850440766 2 ^3A2 -105.0906230628 3 ^3A2 -105.0615790202 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 7142.594 917.791 Date and time (Linux) : Wed Oct 9 17:17:31 2019 Host name : nazare086.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 1 hour 59 minutes 4 seconds Total wall time used in DALTON: 15 minutes 18 seconds Date and time (Linux) : Wed Oct 9 17:17:31 2019 Host name : nazare086.cluster