************************************************************************ *************** 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 16:38:23 2019 Host name : nazare087.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ 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 1.600 ******************************************************************* *********** 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-pVDZ" 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-pVDZ" 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 0.43151503 Isotope 1 3 : 0.00000000 0.00000000 -1.16848497 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-pVDZ" from the basis set library. label atoms charge prim cont basis ---------------------------------------------------------------------- Li 1 3.0000 27 15 [9s4p1d|3s2p1d] F 1 9.0000 27 15 [9s4p1d|3s2p1d] ---------------------------------------------------------------------- total: 2 12.0000 54 30 ---------------------------------------------------------------------- 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 -1.1684849719 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281 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 : 0.846684 0.000000 Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.673121 0.000000 1.000000 0.000000 IC 3.673121 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 137588.43 MHz ( 4.589456 cm-1) @ Nuclear repulsion energy : 16.875000000000 Hartree Symmetry Orbitals ----------------- Number of orbitals in each symmetry: 16 6 6 2 Symmetry A1 ( 1) 1 Li s 1 2 Li s 2 3 Li s 3 4 Li pz 6 5 Li pz 9 6 Li dxx 10 7 Li dyy 13 8 Li dzz 15 9 F s 16 10 F s 17 11 F s 18 12 F pz 21 13 F pz 24 14 F dxx 25 15 F dyy 28 16 F dzz 30 Symmetry B1 ( 2) 17 Li px 4 18 Li px 7 19 Li dxz 12 20 F px 19 21 F px 22 22 F dxz 27 Symmetry B2 ( 3) 23 Li py 5 24 Li py 8 25 Li dyz 14 26 F py 20 27 F py 23 28 F dyz 29 Symmetry A2 ( 4) 29 Li dxy 11 30 F dxy 26 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 0.37818034 0.96123848 3.20634643 Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 28697 ( 26.5% ) HERMIT - Megabytes written: 0.330 Total CPU time used in HERMIT: 0.09 seconds Total wall time used in HERMIT: 0.05 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 -26.384945 -2.863850 -1.394912 -0.560677 -0.179567 -0.105248 Huckel EWMO eigenvalues for symmetry : 2 -0.744626 -0.115374 Huckel EWMO eigenvalues for symmetry : 3 -0.744626 -0.115374 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:38:23 2019 Host name : nazare087.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 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** 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 -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 ) @ 1 -105.863438331 1.77D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.941638 @ MULPOP Li 0.55; F -0.55; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -106.010502137 4.91D-01 -1.47D-01 4 1 1 0 Virial theorem: -V/T = 1.961792 @ MULPOP Li 0.53; F -0.53; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -106.036401548 2.25D-01 -2.59D-02 4 1 1 0 Virial theorem: -V/T = 1.956364 @ MULPOP Li 0.58; F -0.58; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -106.045929551 1.10D-01 -9.53D-03 4 1 1 0 Virial theorem: -V/T = 1.960522 @ MULPOP Li 0.54; F -0.54; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -106.049422778 4.27D-02 -3.49D-03 4 1 1 0 Virial theorem: -V/T = 1.960445 @ MULPOP Li 0.53; F -0.53; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -106.050187268 1.16D-02 -7.64D-04 4 1 1 0 Virial theorem: -V/T = 1.960618 @ MULPOP Li 0.52; F -0.52; ----------------------------------------------------------------------------- @ 7 -106.050241277 3.34D-03 -5.40D-05 4 1 1 0 Virial theorem: -V/T = 1.960709 @ MULPOP Li 0.52; F -0.52; ----------------------------------------------------------------------------- @ 8 -106.050244222 7.09D-04 -2.95D-06 4 1 1 0 Virial theorem: -V/T = 1.960711 @ MULPOP Li 0.52; F -0.52; ----------------------------------------------------------------------------- @ 9 -106.050244301 6.05D-05 -7.91D-08 4 1 1 0 Virial theorem: -V/T = 1.960706 @ MULPOP Li 0.52; F -0.52; ----------------------------------------------------------------------------- @ 10 -106.050244302 1.24D-05 -5.79D-10 4 1 1 0 Virial theorem: -V/T = 1.960707 @ MULPOP Li 0.52; F -0.52; ----------------------------------------------------------------------------- @ 11 -106.050244302 2.42D-06 -2.93D-11 4 1 1 0 Virial theorem: -V/T = 1.960707 @ MULPOP Li 0.52; F -0.52; ----------------------------------------------------------------------------- @ 12 -106.050244302 7.75D-07 -1.11D-12 4 1 1 0 @ *** DIIS converged in 12 iterations ! @ Converged SCF energy, gradient: -106.050244302041 7.75D-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 -26.12066831 -2.65498242 -1.34961404 -0.38868305 0.02001560 0.07949807 0.15444540 0.35103404 0.37764360 0.47205104 0.78219779 2.01533981 2.52190457 4.02113976 4.40256424 8.20377680 2 B1 -0.62399209 0.05387022 0.25233173 0.43068132 1.80089243 3.91578198 3 B2 -0.62399209 0.05387022 0.25233173 0.43068132 1.80089243 3.91578198 4 A2 0.37764360 4.02113976 E(LUMO) : 0.02001560 au (symmetry 1) - E(HOMO) : -0.38868305 au (symmetry 1) ------------------------------------------ gap : 0.40869865 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.039 0.010 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -106.050244302041 @ Nuclear repulsion: 16.875000000000 @ Electronic energy: -122.925244302041 @ Final gradient norm: 0.000000774799 Date and time (Linux) : Wed Oct 9 16:38:23 2019 Host name : nazare087.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 -0.0006 -0.8780 0.4629 -0.6488 0.1664 -0.2557 0.0746 2 Li :s -0.0020 0.0228 0.0629 -0.4415 0.0342 -0.3510 0.7054 3 Li :s 0.0002 0.0059 0.0172 -0.1551 -0.9399 0.8154 -1.3923 4 Li :pz -0.0005 -0.0063 -0.0721 0.2212 0.0037 -0.2555 -0.7439 5 Li :pz 0.0002 0.0039 0.0247 -0.1472 0.5897 0.9353 0.4435 6 Li :dxx 0.0004 -0.0060 -0.0246 0.1205 0.0256 0.0523 0.2257 7 Li :dyy 0.0004 -0.0060 -0.0246 0.1205 0.0256 0.0523 0.2257 8 Li :dzz 0.0003 -0.0054 -0.0258 0.0593 0.0361 -0.0758 0.2376 9 F :s -1.0011 0.0045 -0.0006 0.0331 -0.0104 -0.0002 -0.0177 10 F :s -0.0076 -0.2858 -0.9488 0.2365 -0.0153 -0.0552 -0.0638 11 F :s 0.0040 0.1002 -0.0191 -0.1113 0.1102 0.0385 0.2830 12 F :pz 0.0009 0.1912 -0.0600 -1.0760 0.1401 -0.1907 -0.0597 13 F :pz -0.0006 -0.0813 0.0057 0.0442 -0.0338 0.0369 -0.1733 14 F :dxx 0.0011 0.0021 -0.0067 0.0118 -0.0059 0.0029 -0.0024 15 F :dyy 0.0011 0.0021 -0.0067 0.0118 -0.0059 0.0029 -0.0024 16 F :dzz 0.0007 -0.0149 -0.0046 0.0146 0.0020 -0.0017 -0.0033 Orbital 8 9 10 11 12 13 14 1 Li :s 0.4734 0.0000 0.3410 -1.6193 0.9207 2.0427 0.0000 2 Li :s 0.7316 0.0000 0.7735 -5.2417 1.9095 4.3940 0.0000 3 Li :s -0.6389 0.0000 -0.5624 -0.0980 0.0134 -0.4582 0.0000 4 Li :pz 0.8952 -0.0000 1.2606 -0.6084 -0.6006 0.8242 0.0000 5 Li :pz -0.4936 0.0000 -0.4520 0.2435 0.1203 -0.3079 -0.0000 6 Li :dxx 0.2375 -0.4995 -0.1956 1.3364 -0.3721 -0.8122 0.0421 7 Li :dyy 0.2375 0.4995 -0.1956 1.3364 -0.3721 -0.8122 -0.0421 8 Li :dzz -0.3101 -0.0000 0.7067 1.1769 -0.8351 -0.7597 -0.0000 9 F :s -0.0187 -0.0000 0.0471 -0.0018 -0.2055 0.7268 -0.0000 10 F :s -0.2804 -0.0000 -0.1078 0.1431 -0.9192 2.8570 -0.0000 11 F :s -0.1425 0.0000 -1.0606 0.8155 1.2551 -4.9460 -0.0000 12 F :pz 0.2365 -0.0000 -0.1612 -0.1371 -1.2702 -0.3359 -0.0000 13 F :pz 0.0135 0.0000 -0.3214 -0.0267 2.2379 0.9798 0.0000 14 F :dxx -0.0039 -0.0065 0.0142 -0.0030 -0.0720 0.0912 -0.5012 15 F :dyy -0.0039 0.0065 0.0142 -0.0030 -0.0720 0.0912 0.5012 16 F :dzz -0.0084 0.0000 0.0160 0.0077 0.0053 0.2427 0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1417 0.1679 1.2825 0.7989 -0.7393 0.1300 2 Li :px 0.0383 -1.0915 -0.6951 -0.3096 0.2493 -0.0696 3 Li :dxz -0.0094 0.0792 -0.3140 1.1265 -0.4432 -0.0110 4 F :px -0.9041 0.0850 -0.2442 -0.2522 -1.4171 0.0789 5 F :px -0.0505 -0.0349 -0.1520 -0.5011 2.1801 -0.1011 6 F :dxz 0.0299 -0.0014 0.0015 0.0159 0.0169 1.0027 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1417 0.1679 1.2825 0.7989 -0.7393 0.1300 2 Li :py 0.0383 -1.0915 -0.6951 -0.3096 0.2493 -0.0696 3 Li :dyz -0.0094 0.0792 -0.3140 1.1265 -0.4432 -0.0110 4 F :py -0.9041 0.0850 -0.2442 -0.2522 -1.4171 0.0789 5 F :py -0.0505 -0.0349 -0.1520 -0.5011 2.1801 -0.1011 6 F :dyz 0.0299 -0.0014 0.0015 0.0159 0.0169 1.0027 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9990 -0.0843 2 F :dxy -0.0131 1.0025 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:38:23 2019 Host name : nazare087.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 * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -106.2701066240862673 Iter. 1: Coupled cluster CC2 energy : -106.2690992330135487 Iter. 2: Coupled cluster CC2 energy : -106.2769653589887469 Iter. 3: Coupled cluster CC2 energy : -106.2816283587894901 Iter. 4: Coupled cluster CC2 energy : -106.2848146673939311 Iter. 5: Coupled cluster CC2 energy : -106.2863480802445224 Iter. 6: Coupled cluster CC2 energy : -106.2869233921518060 Iter. 7: Coupled cluster CC2 energy : -106.2874194661134624 Iter. 8: Coupled cluster CC2 energy : -106.2874928394582241 Iter. 9: Coupled cluster CC2 energy : -106.2875055535211999 Iter. 10: Coupled cluster CC2 energy : -106.2874604255477493 Iter. 11: Coupled cluster CC2 energy : -106.2874454824007131 Iter. 12: Coupled cluster CC2 energy : -106.2874348950532664 Iter. 13: Coupled cluster CC2 energy : -106.2874345622807652 Iter. 14: Coupled cluster CC2 energy : -106.2874319454644336 Iter. 15: Coupled cluster CC2 energy : -106.2874304085941901 Iter. 16: Coupled cluster CC2 energy : -106.2874293109794905 Iter. 17: Coupled cluster CC2 energy : -106.2874293333271396 Iter. 18: Coupled cluster CC2 energy : -106.2874292465444768 Iter. 19: Coupled cluster CC2 energy : -106.2874289967451347 Iter. 20: Coupled cluster CC2 energy : -106.2874286303720766 Iter. 21: Coupled cluster CC2 energy : -106.2874284787400967 Iter. 22: Coupled cluster CC2 energy : -106.2874284581192512 Iter. 23: Coupled cluster CC2 energy : -106.2874284528901825 CC2 energy converged to within 0.10D-07 is -106.287428452890 Final 2-norm of the CC vector function: 9.24922455D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0502443020 Total MP2 energy: -106.2701066241 Total CC2 energy: -106.2874284529 +--------------------------------------------+ ! 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: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0916889330 2.4949827850 2 0.1650200758 4.4904246844 3 0.2145312872 5.8376932821 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.195739519840700 @@ 1 2 -106.122408377110716 @@ 1 3 -106.072897165650474 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9510 % Double Excitation Contribution : 16.0490 % ||T1||/||T2|| : 2.2871 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.833474 | | 1 1 | 3 4 | 39 | | -0.334027 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.228507 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.159842 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.166524 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.096709 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9597 Printed all single excitations greater than 0.183250 Printed all double excitations greater than 0.080122 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4904 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.3509 % Double Excitation Contribution : 13.6491 % ||T1||/||T2|| : 2.5152 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.902606 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.204670 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.177020 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | -0.086936 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9463 Printed all single excitations greater than 0.185850 Printed all double excitations greater than 0.073889 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9555 % Double Excitation Contribution : 16.0445 % ||T1||/||T2|| : 2.2875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.332134 | | 1 1 | 3 4 | 39 | | 0.847885 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.127770 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.202895 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.161395 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.102114 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.115898 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.183255 Printed all double excitations greater than 0.080111 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0837810477 2.2797982789 2 0.1633835312 4.4458920402 3 0.2146614164 5.8412342775 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.203647405175403 @@ 1 2 -106.124044921722074 @@ 1 3 -106.072767036460263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.2798 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7332 % Double Excitation Contribution (+/-): 0.5918 % / 1.6750 % ||T1||/||T2|| : 6.5661 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.865962 | | 1 1 | 2 4 | 38 | | -0.255100 | | 1 1 | 3 4 | 39 | | -0.389246 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.051673 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052294 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.035044 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.035044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9871 Printed all single excitations greater than 0.197720 Printed all double excitations greater than 0.030112 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3633 % Double Excitation Contribution (+/-): 0.7189 % / 3.9178 % ||T1||/||T2|| : 4.5351 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.204048 | | 1 1 | 2 4 | 38 | | 0.934764 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.145883 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.048271 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.059875 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9709 Printed all single excitations greater than 0.195308 Printed all double excitations greater than 0.043066 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8412 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6194 % Double Excitation Contribution (+/-): 0.7867 % / 4.5939 % ||T1||/||T2|| : 4.1935 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.369961 | | 1 1 | 3 4 | 39 | | 0.893537 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.049607 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.144616 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.077997 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.052374 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9836 Printed all single excitations greater than 0.194545 Printed all double excitations greater than 0.046392 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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. 21 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1500516547 4.0831132272 2 0.2721972142 7.4068629765 3 0.3408310200 9.2744838357 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.137376798195433 @@ 2 2 -106.015231238689566 @@ 2 3 -105.946597432896127 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6403 % Double Excitation Contribution : 17.3597 % ||T1||/||T2|| : 2.1818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.877387 | | 2 1 | 2 4 | 17 | | -0.228851 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.264670 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.185227 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.089593 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.107609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.181813 Printed all double excitations greater than 0.083330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2742 % Double Excitation Contribution : 14.7258 % ||T1||/||T2|| : 2.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.213425 | | 2 1 | 2 4 | 17 | | 0.896160 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.228589 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.143814 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.114927 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095498 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.077868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.184688 Printed all double excitations greater than 0.076748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1484 % Double Excitation Contribution : 13.8516 % ||T1||/||T2|| : 2.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.847051 | | 1 2 | 2 1 | 22 | | -0.190647 | | 1 2 | 3 1 | 23 | | -0.314360 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.224559 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.126778 | | 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.096996 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.094318 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.088863 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.185632 Printed all double excitations greater than 0.074436 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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. 21 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512113051 4.1146689196 2 0.2700957237 7.3496785114 3 0.3385472726 9.2123399073 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.136217147803194 @@ 2 2 -106.017332729178520 @@ 2 3 -105.948881180315254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8391 % Double Excitation Contribution (+/-): 0.7291 % / 4.4318 % ||T1||/||T2|| : 4.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.935930 | | 2 1 | 2 4 | 17 | | -0.256189 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.129561 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.091466 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.048723 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.058934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.194771 Printed all double excitations greater than 0.045435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7318 % Double Excitation Contribution (+/-): 0.5997 % / 3.6685 % ||T1||/||T2|| : 4.7359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.234810 | | 2 1 | 2 4 | 17 | | 0.946500 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.109118 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.072439 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.043503 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.052413 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.045916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0193 % Double Excitation Contribution (+/-): 0.9137 % / 3.0671 % ||T1||/||T2|| : 4.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.876477 | | 1 2 | 2 1 | 22 | | -0.246313 | | 1 2 | 3 1 | 23 | | -0.338670 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.098979 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.061180 | | 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.044500 | | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.049528 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.047415 | | 1 1 2 1 | 11 1 1 4 | 31 37 | (+) 1255 | -0.043809 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039904 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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. 23 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1500516547 4.0831132272 2 0.2721972142 7.4068629765 3 0.3408310200 9.2744838357 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.137376798195433 @@ 3 2 -106.015231238689566 @@ 3 3 -105.946597432896112 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.6403 % Double Excitation Contribution : 17.3597 % ||T1||/||T2|| : 2.1818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.877387 | | 3 1 | 2 4 | 17 | | -0.228851 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.264670 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.185227 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.089593 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.107609 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.181813 Printed all double excitations greater than 0.083330 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.4069 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2742 % Double Excitation Contribution : 14.7258 % ||T1||/||T2|| : 2.4064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.213425 | | 3 1 | 2 4 | 17 | | 0.896160 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.228589 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.143814 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.114927 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.095498 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.077868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9747 Printed all single excitations greater than 0.184688 Printed all double excitations greater than 0.076748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1484 % Double Excitation Contribution : 13.8516 % ||T1||/||T2|| : 2.4939 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.847051 | | 1 3 | 2 1 | 24 | | -0.190647 | | 1 3 | 3 1 | 25 | | -0.314360 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.088863 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.224559 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.126778 | | 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.096996 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.094318 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.185632 Printed all double excitations greater than 0.074436 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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. 23 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1512113051 4.1146689196 2 0.2700957237 7.3496785114 3 0.3385472726 9.2123399073 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.136217147803194 @@ 3 2 -106.017332729178520 @@ 3 3 -105.948881180315254 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1147 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8391 % Double Excitation Contribution (+/-): 0.7291 % / 4.4318 % ||T1||/||T2|| : 4.2868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.935930 | | 3 1 | 2 4 | 17 | | -0.256189 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.129561 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.091466 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.048723 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.058934 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.194771 Printed all double excitations greater than 0.045435 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.3497 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.7318 % Double Excitation Contribution (+/-): 0.5997 % / 3.6685 % ||T1||/||T2|| : 4.7359 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.234810 | | 3 1 | 2 4 | 17 | | 0.946500 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.109118 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.072439 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.043503 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.052413 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.045916 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.195685 Printed all double excitations greater than 0.041319 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.0193 % Double Excitation Contribution (+/-): 0.9137 % / 3.0671 % ||T1||/||T2|| : 4.9113 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.876477 | | 1 3 | 2 1 | 24 | | -0.246313 | | 1 3 | 3 1 | 25 | | -0.338670 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.043809 | | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.098979 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.061180 | | 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.044500 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.049528 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.047415 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.195979 Printed all double excitations greater than 0.039904 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3879021384 10.5553541249 2 0.3945314335 10.7357464201 3 0.3959365229 10.7739808487 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.899526314453922 @@ 4 2 -105.892897019382332 @@ 4 3 -105.891491929941921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.5554 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.1347 % Double Excitation Contribution : 13.8653 % ||T1||/||T2|| : 2.4924 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.924991 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.228581 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.155272 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.097986 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.090578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9746 Printed all single excitations greater than 0.185618 Printed all double excitations greater than 0.074472 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7357 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.1281 % Double Excitation Contribution : 14.8719 % ||T1||/||T2|| : 2.3925 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 | 14 | | 0.633136 | | 3 2 | 1 1 | 9 | | 0.633136 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.165274 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.112496 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.165274 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.112496 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9390 Printed all single excitations greater than 0.184530 Printed all double excitations greater than 0.077128 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2211 % Double Excitation Contribution : 14.7789 % ||T1||/||T2|| : 2.4013 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 | 14 | | 0.635412 | | 3 2 | 1 1 | 9 | | -0.635412 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.166129 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.113067 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.166129 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.113067 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9425 Printed all single excitations greater than 0.184631 Printed all double excitations greater than 0.076887 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 Start vector guessed from diagonal ... selected element no. 7 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3895539395 10.6003019170 2 0.3937507582 10.7145031649 3 0.3958997792 10.7729810002 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.897874513435951 @@ 4 2 -105.893677694671311 @@ 4 3 -105.891528673698176 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.6003 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4702 % Double Excitation Contribution (+/-): 0.8881 % / 3.6417 % ||T1||/||T2|| : 4.5909 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 | 14 | | -0.222103 | | 3 2 | 1 1 | 9 | | -0.222103 | | 4 1 | 1 4 | 7 | | 0.918975 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.107870 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.073819 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.044187 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.049052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9821 Printed all single excitations greater than 0.195418 Printed all double excitations greater than 0.042567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5997 % Double Excitation Contribution (+/-): 2.5018 % / 3.8985 % ||T1||/||T2|| : 3.8242 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 | 14 | | 0.641555 | | 3 2 | 1 1 | 9 | | 0.641555 | | 4 1 | 1 4 | 7 | | 0.237959 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.073233 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.083331 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.056706 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.073233 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.083331 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.056706 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.193494 Printed all double excitations greater than 0.050598 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2889 % Double Excitation Contribution (+/-): 2.6926 % / 4.0186 % ||T1||/||T2|| : 3.7284 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 | 14 | | 0.664362 | | 3 2 | 1 1 | 9 | | -0.664362 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.076543 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.086831 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.052424 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.059093 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.076543 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.086831 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.052424 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.059093 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.193172 Printed all double excitations greater than 0.051812 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -106.2874284528901825 Iter. 1: Coupled cluster CCSD energy : -106.2641768017629715 Iter. 2: Coupled cluster CCSD energy : -106.2704452720335411 Iter. 3: Coupled cluster CCSD energy : -106.2723123884399570 Iter. 4: Coupled cluster CCSD energy : -106.2709931791109597 Iter. 5: Coupled cluster CCSD energy : -106.2697882345600249 Iter. 6: Coupled cluster CCSD energy : -106.2696572775715538 Iter. 7: Coupled cluster CCSD energy : -106.2695995137351304 Iter. 8: Coupled cluster CCSD energy : -106.2696306861717943 Iter. 9: Coupled cluster CCSD energy : -106.2696511669330164 Iter. 10: Coupled cluster CCSD energy : -106.2696404469377143 Iter. 11: Coupled cluster CCSD energy : -106.2696442781073642 Iter. 12: Coupled cluster CCSD energy : -106.2696443195399780 Iter. 13: Coupled cluster CCSD energy : -106.2696438029454669 Iter. 14: Coupled cluster CCSD energy : -106.2696432678461633 Iter. 15: Coupled cluster CCSD energy : -106.2696431544214732 Iter. 16: Coupled cluster CCSD energy : -106.2696429541794600 Iter. 17: Coupled cluster CCSD energy : -106.2696429698594898 Iter. 18: Coupled cluster CCSD energy : -106.2696429415125294 Iter. 19: Coupled cluster CCSD energy : -106.2696429349898182 CCSD energy converged to within 0.10D-07 is -106.269642934990 Final 2-norm of the CC vector function: 3.21043968D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0502443020 Total RSTAR energy: -106.2874284529 Total CCSD energy: -106.2696429350 +--------------------------------------------+ ! 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: 3130 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 0.1209791628 3.2920104792 2 0.2048486953 5.5742165518 3 0.2615269897 7.1165113987 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.148663772230506 @@ 1 2 -106.064794239724051 @@ 1 3 -106.008115945265658 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2920 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4210 % Double Excitation Contribution : 7.5790 % ||T1||/||T2|| : 3.4920 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.818884 | | 1 1 | 2 4 | 38 | | -0.258895 | | 1 1 | 3 4 | 39 | | -0.394676 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.104654 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.116773 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.107990 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.059592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.192272 Printed all double excitations greater than 0.055060 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5742 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9675 % Double Excitation Contribution : 6.0325 % ||T1||/||T2|| : 3.9467 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.226160 | | 1 1 | 2 4 | 38 | | 0.903630 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.081813 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.100476 | | 1 1 1 1 | 4 2 4 4 | 40 38 | 818 | -0.056414 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.063439 | | 1 1 1 1 | 8 2 4 4 | 44 38 | 984 | 0.054872 | | 2 1 2 1 | 4 2 1 4 | 52 38 | 1364 | 0.049812 | | 3 1 3 1 | 4 2 1 4 | 57 38 | 1634 | 0.049812 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9485 Printed all single excitations greater than 0.193874 Printed all double excitations greater than 0.049122 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1165 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.5098 % Double Excitation Contribution : 6.4902 % ||T1||/||T2|| : 3.7958 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.436385 | | 1 1 | 3 4 | 39 | | 0.855300 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.055358 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.082672 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.095576 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.059442 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.074286 | | 1 1 1 1 | 8 3 4 4 | 44 39 | 985 | 0.052231 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193401 Printed all double excitations greater than 0.050952 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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 0.0921357997 2.5071426454 2 0.1958450459 5.3292147902 3 0.2578018835 7.0151461025 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.177507135280152 @@ 1 2 -106.073797889068501 @@ 1 3 -106.011841051469489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5071 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5770 % Double Excitation Contribution (+/-): 0.3335 % / 1.0895 % ||T1||/||T2|| : 8.3230 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.820198 | | 1 1 | 2 4 | 38 | | -0.346921 | | 1 1 | 3 4 | 39 | | -0.422899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.035054 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.025650 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.025650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9872 Printed all single excitations greater than 0.198572 Printed all double excitations greater than 0.023858 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3292 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0461 % Double Excitation Contribution (+/-): 0.3397 % / 1.6141 % ||T1||/||T2|| : 7.0838 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.283232 | | 1 1 | 2 4 | 38 | | 0.895014 | | 1 1 | 3 4 | 39 | | -0.229404 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.067777 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.036880 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.041095 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.198036 Printed all double excitations greater than 0.027956 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0151 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.8802 % Double Excitation Contribution (+/-): 0.3511 % / 1.7687 % ||T1||/||T2|| : 6.7952 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.478596 | | 1 1 | 3 4 | 39 | | 0.854918 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.033009 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.067675 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.041256 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.035197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9841 Printed all single excitations greater than 0.197869 Printed all double excitations greater than 0.029119 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.1900111176 5.1704655240 2 0.2996703965 8.1544462951 3 0.3679207330 10.0116324248 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.079631817434631 @@ 2 2 -105.969972538504180 @@ 2 3 -105.901722201977208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0618 % Double Excitation Contribution : 6.9382 % ||T1||/||T2|| : 3.6624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.893636 | | 2 1 | 2 4 | 17 | | -0.345096 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.113322 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.099974 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.056124 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.072290 | | 1 1 2 1 | 10 3 1 3 | 30 27 | 914 | 0.053444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192937 Printed all double excitations greater than 0.052681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1694 % Double Excitation Contribution : 6.8306 % ||T1||/||T2|| : 3.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.351774 | | 2 1 | 2 4 | 17 | | 0.893931 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.114461 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.093423 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.067198 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.072729 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.061674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193049 Printed all double excitations greater than 0.052271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7284 % Double Excitation Contribution : 6.2716 % ||T1||/||T2|| : 3.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.816002 | | 1 2 | 2 1 | 22 | | -0.343572 | | 1 2 | 3 1 | 23 | | -0.372161 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.096718 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.071642 | | 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.055242 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.053387 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.064854 | | 1 1 2 1 | 1 12 1 3 | 21 36 | 1211 | 0.053889 | | 1 1 2 1 | 2 12 1 3 | 22 36 | 1212 | 0.050394 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.193627 Printed all double excitations greater than 0.050086 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.1867672807 5.0821962326 2 0.2950942749 8.0299236922 3 0.3601306470 9.7996534024 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.082875654301873 @@ 2 2 -105.974548660101334 @@ 2 3 -105.909512287950804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9649 % Double Excitation Contribution (+/-): 0.3155 % / 1.7197 % ||T1||/||T2|| : 6.9381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.904068 | | 2 1 | 2 4 | 17 | | -0.381737 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.054500 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.048493 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.037272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9911 % Double Excitation Contribution (+/-): 0.3024 % / 1.7064 % ||T1||/||T2|| : 6.9842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.388320 | | 2 1 | 2 4 | 17 | | 0.905427 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.054961 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046318 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.028719 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.036961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3594 % Double Excitation Contribution (+/-): 0.3125 % / 1.3281 % ||T1||/||T2|| : 7.7429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.814538 | | 1 2 | 2 1 | 22 | | -0.383600 | | 1 2 | 3 1 | 23 | | -0.387097 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.039463 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.031325 | | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.029096 | | 2 1 1 1 | 5 12 4 3 | 20 36 | (-) 1210 | -0.028017 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025617 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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 0.1900111176 5.1704655240 2 0.2996703965 8.1544462951 3 0.3679207330 10.0116324248 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.079631817434631 @@ 3 2 -105.969972538504180 @@ 3 3 -105.901722201977208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1705 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0618 % Double Excitation Contribution : 6.9382 % ||T1||/||T2|| : 3.6624 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.893636 | | 3 1 | 2 4 | 17 | | -0.345096 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.113322 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.099974 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.056124 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.072290 | | 1 1 3 1 | 8 3 1 3 | 30 27 | 914 | 0.053444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.192937 Printed all double excitations greater than 0.052681 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1694 % Double Excitation Contribution : 6.8306 % ||T1||/||T2|| : 3.6932 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.351774 | | 3 1 | 2 4 | 17 | | 0.893931 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.114461 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.093423 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.067198 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.072729 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.061674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.193049 Printed all double excitations greater than 0.052271 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.0116 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7284 % Double Excitation Contribution : 6.2716 % ||T1||/||T2|| : 3.8659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.816002 | | 1 3 | 2 1 | 24 | | -0.343572 | | 1 3 | 3 1 | 25 | | -0.372161 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.064854 | | 3 1 1 1 | 1 4 2 4 | 6 40 | 1332 | 0.053889 | | 3 1 1 1 | 2 4 2 4 | 7 40 | 1333 | 0.050394 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.096718 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.071642 | | 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.055242 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.053387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9759 Printed all single excitations greater than 0.193627 Printed all double excitations greater than 0.050086 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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 0.1867672807 5.0821962326 2 0.2950942749 8.0299236922 3 0.3601306470 9.7996534024 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.082875654301873 @@ 3 2 -105.974548660101334 @@ 3 3 -105.909512287950804 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0822 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9649 % Double Excitation Contribution (+/-): 0.3155 % / 1.7197 % ||T1||/||T2|| : 6.9381 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.904068 | | 3 1 | 2 4 | 17 | | -0.381737 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.054500 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.048493 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.037272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9848 Printed all single excitations greater than 0.197954 Printed all double excitations greater than 0.028532 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9911 % Double Excitation Contribution (+/-): 0.3024 % / 1.7064 % ||T1||/||T2|| : 6.9842 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.388320 | | 3 1 | 2 4 | 17 | | 0.905427 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.054961 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.046318 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.028719 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.036961 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9889 Printed all single excitations greater than 0.197981 Printed all double excitations greater than 0.028347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7997 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3594 % Double Excitation Contribution (+/-): 0.3125 % / 1.3281 % ||T1||/||T2|| : 7.7429 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.814538 | | 1 3 | 2 1 | 24 | | -0.383600 | | 1 3 | 3 1 | 25 | | -0.387097 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 4 | 5 40 | (-) 1331 | -0.028017 | | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.039463 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.031325 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.029096 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9822 Printed all single excitations greater than 0.198353 Printed all double excitations greater than 0.025617 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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 0.4129216284 11.2361690784 2 0.4505147628 12.2591303040 3 0.4522246031 12.3056574229 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.856721306612670 @@ 4 2 -105.819128172145881 @@ 4 3 -105.817418331936636 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2538 % Double Excitation Contribution : 6.7462 % ||T1||/||T2|| : 3.7180 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.964596 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.116323 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.099621 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.055262 | | 4 1 1 1 | 1 11 2 2 | 3 23 | 1555 | 0.053323 | | 4 1 1 1 | 2 11 2 2 | 4 23 | 1556 | 0.056410 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.055262 | | 4 1 1 1 | 2 11 4 2 | 8 23 | 1560 | 0.053323 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.061815 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.074458 | | 3 1 2 1 | 1 11 1 2 | 9 23 | 1561 | 0.056410 | | 2 1 3 1 | 1 10 1 2 | 14 22 | 1548 | 0.056403 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9923 Printed all single excitations greater than 0.193136 Printed all double excitations greater than 0.051947 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2591 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6227 % Double Excitation Contribution : 5.3773 % ||T1||/||T2|| : 4.1948 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 | 14 | | 0.640690 | | 2 3 | 2 1 | 15 | | -0.234047 | | 3 2 | 1 1 | 9 | | 0.640690 | | 3 2 | 2 1 | 10 | | -0.234047 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.061294 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.053805 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061294 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.053805 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194548 Printed all double excitations greater than 0.046378 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3057 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8019 % Double Excitation Contribution : 5.1981 % ||T1||/||T2|| : 4.2706 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 | 14 | | 0.641954 | | 2 3 | 2 1 | 15 | | -0.233393 | | 3 2 | 1 1 | 9 | | -0.641954 | | 3 2 | 2 1 | 10 | | 0.233393 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.061513 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.053967 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.061513 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.053967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.194733 Printed all double excitations greater than 0.045599 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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 0.4137973785 11.2599994514 2 0.4464840187 12.1494481773 3 0.4516247198 12.2893337693 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.855845556490891 @@ 4 2 -105.823158916260297 @@ 4 3 -105.818018215187152 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2600 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9659 % Double Excitation Contribution (+/-): 0.3138 % / 1.7203 % ||T1||/||T2|| : 6.9399 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.988148 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.058144 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.050095 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.029008 | | 4 1 1 1 | 2 11 2 2 | 4 23 | (-) 1556 | -0.029082 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.029008 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.030574 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.038583 | | 3 1 2 1 | 1 11 1 2 | 9 23 | (-) 1561 | -0.029082 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9940 Printed all single excitations greater than 0.197955 Printed all double excitations greater than 0.028524 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1494 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1103 % Double Excitation Contribution (+/-): 0.5841 % / 1.3056 % ||T1||/||T2|| : 7.2054 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 | 14 | | 0.638905 | | 2 3 | 2 1 | 15 | | -0.265143 | | 3 2 | 1 1 | 9 | | 0.638905 | | 3 2 | 2 1 | 10 | | -0.265143 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.031048 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.031048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.198101 Printed all double excitations greater than 0.027494 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0472 % Double Excitation Contribution (+/-): 0.5968 % / 1.3560 % ||T1||/||T2|| : 7.0858 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 | 14 | | 0.651062 | | 2 3 | 2 1 | 15 | | -0.241274 | | 3 2 | 1 1 | 9 | | -0.651062 | | 3 2 | 2 1 | 10 | | 0.241274 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.031501 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.031501 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9829 Printed all single excitations greater than 0.198038 Printed all double excitations greater than 0.027948 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -106.2696429349898182 Iter. 1: Coupled cluster CC3 energy : -106.2788784513167144 Iter. 2: Coupled cluster CC3 energy : -106.2770306771341353 Iter. 3: Coupled cluster CC3 energy : -106.2775579849676291 Iter. 4: Coupled cluster CC3 energy : -106.2778403950864714 Iter. 5: Coupled cluster CC3 energy : -106.2779775531114126 Iter. 6: Coupled cluster CC3 energy : -106.2780424986526384 Iter. 7: Coupled cluster CC3 energy : -106.2780501952496337 Iter. 8: Coupled cluster CC3 energy : -106.2780570827012099 Iter. 9: Coupled cluster CC3 energy : -106.2780557462920399 Iter. 10: Coupled cluster CC3 energy : -106.2780569060401774 Iter. 11: Coupled cluster CC3 energy : -106.2780570754090377 Iter. 12: Coupled cluster CC3 energy : -106.2780572259125336 Iter. 13: Coupled cluster CC3 energy : -106.2780573820398331 Iter. 14: Coupled cluster CC3 energy : -106.2780575335624746 Iter. 15: Coupled cluster CC3 energy : -106.2780575898190563 Iter. 16: Coupled cluster CC3 energy : -106.2780576254222211 Iter. 17: Coupled cluster CC3 energy : -106.2780576227129643 CC3 energy converged to within 0.10D-07 is -106.278057622713 Final 2-norm of the CC vector function: 1.59058998D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0502443020 Total RSTAR energy: -106.2696429350 Total CC3 energy: -106.2780576227 +--------------------------------------------+ ! 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: 3130 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= 0.261527 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1131200570 3.0781533342 2 0.1997686997 5.4359828393 3 0.2546475410 6.9293120773 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.164937565664658 @@ 1 2 -106.078288923061962 @@ 1 3 -106.023410081676431 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0782 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.6565 % Double Excitation Contribution : 18.3435 % ||T1||/||T2|| : 2.1099 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.779745 | | 1 1 | 2 4 | 38 | | -0.215386 | | 1 1 | 3 4 | 39 | | -0.372803 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.203552 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.199833 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.198504 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.088153 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.180728 Printed all double excitations greater than 0.085659 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4360 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0319 % Double Excitation Contribution : 13.9681 % ||T1||/||T2|| : 2.4818 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.872672 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.171202 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.175305 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.085250 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9104 Printed all single excitations greater than 0.185507 Printed all double excitations greater than 0.074748 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9293 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0315 % Double Excitation Contribution : 14.9685 % ||T1||/||T2|| : 2.3834 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.406164 | | 1 1 | 3 4 | 39 | | 0.820417 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.115605 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.081475 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.152258 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.166133 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.110271 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.100083 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.077532 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.077532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.184425 Printed all double excitations greater than 0.077378 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= 0.254648 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113208 3.080551 2 0.199831 5.437680 3 0.254722 6.931328 Converged root to diff. -0.000074 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.023336003004374 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0806 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.7339 % Double Excitation Contribution : 18.2661 % ||T1||/||T2|| : 2.1153 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.780043 | | 1 1 | 2 4 | 38 | | -0.215701 | | 1 1 | 3 4 | 39 | | -0.372991 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.202935 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.199363 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.198000 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.087985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.180814 Printed all double excitations greater than 0.085478 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4377 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0874 % Double Excitation Contribution : 13.9126 % ||T1||/||T2|| : 2.4875 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.872910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.170649 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.174884 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.085170 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9105 Printed all single excitations greater than 0.185567 Printed all double excitations greater than 0.074599 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.9313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0871 % Double Excitation Contribution : 14.9129 % ||T1||/||T2|| : 2.3886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.406425 | | 1 1 | 3 4 | 39 | | 0.820624 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.115224 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.081240 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.151890 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.165774 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.110033 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.099981 | | 2 1 2 1 | 2 3 1 4 | 50 39 | 1264 | 0.077377 | | 3 1 3 1 | 2 3 1 4 | 55 39 | 1524 | 0.077377 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9711 Printed all single excitations greater than 0.184485 Printed all double excitations greater than 0.077235 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= 0.199831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113874 3.098670 2 0.200309 5.450686 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= 0.200309 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.113866 3.098443 2 0.200305 5.450565 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.077753037692730 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0984 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3159 % Double Excitation Contribution : 17.6841 % ||T1||/||T2|| : 2.1575 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.782314 | | 1 1 | 2 4 | 38 | | -0.217996 | | 1 1 | 3 4 | 39 | | -0.374258 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.198272 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.195818 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.194132 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.086667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9604 Printed all single excitations greater than 0.181456 Printed all double excitations greater than 0.084105 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4506 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.5037 % Double Excitation Contribution : 13.4963 % ||T1||/||T2|| : 2.5317 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.874664 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.166483 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.171685 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.084550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9107 Printed all single excitations greater than 0.186015 Printed all double excitations greater than 0.073475 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.113866 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114789 3.123574 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114789 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114776 3.123219 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.163281433496650 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1232 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1041 % Double Excitation Contribution : 16.8959 % ||T1||/||T2|| : 2.2178 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.785168 | | 1 1 | 2 4 | 38 | | -0.221129 | | 1 1 | 3 4 | 39 | | -0.376357 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.191837 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.190818 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.188836 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.084868 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.182323 Printed all double excitations greater than 0.082209 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 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= 0.257802 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0978192904 2.6617982951 2 0.1947162288 5.2984981126 3 0.2527983272 6.8789924091 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.180238332279259 @@ 1 2 -106.083341393958150 @@ 1 3 -106.025259295513493 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4160 % Double Excitation Contribution (+/-): 0.5946 % / 1.9894 % ||T1||/||T2|| : 6.1400 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.824616 | | 1 1 | 2 4 | 38 | | -0.325270 | | 1 1 | 3 4 | 39 | | -0.418651 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043959 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054657 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.039119 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.039119 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197399 Printed all double excitations greater than 0.032150 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2985 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0037 % Double Excitation Contribution (+/-): 0.7048 % / 4.2915 % ||T1||/||T2|| : 4.3606 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.253241 | | 1 1 | 2 4 | 38 | | 0.899575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.140771 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.072669 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.063066 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9500 Printed all single excitations greater than 0.194940 Printed all double excitations greater than 0.044705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8790 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5521 % Double Excitation Contribution (+/-): 0.7852 % / 4.6628 % ||T1||/||T2|| : 4.1660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.450307 | | 1 1 | 3 4 | 39 | | 0.853226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.057667 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.138766 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.077585 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.049971 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194476 Printed all double excitations greater than 0.046682 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= 0.252798 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097826 2.661991 2 0.194752 5.299465 3 0.252850 6.880397 Converged root to diff. -0.000052 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.025207663320202 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6620 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4210 % Double Excitation Contribution (+/-): 0.5935 % / 1.9856 % ||T1||/||T2|| : 6.1461 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.824591 | | 1 1 | 2 4 | 38 | | -0.325362 | | 1 1 | 3 4 | 39 | | -0.418681 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.043850 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.054593 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.039071 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.039071 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9844 Printed all single excitations greater than 0.197404 Printed all double excitations greater than 0.032119 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.2995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0204 % Double Excitation Contribution (+/-): 0.7028 % / 4.2768 % ||T1||/||T2|| : 4.3683 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.253382 | | 1 1 | 2 4 | 38 | | 0.899575 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.140442 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.072534 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.062987 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9499 Printed all single excitations greater than 0.194957 Printed all double excitations greater than 0.044630 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.8804 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5696 % Double Excitation Contribution (+/-): 0.7828 % / 4.6476 % ||T1||/||T2|| : 4.1731 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.450465 | | 1 1 | 3 4 | 39 | | 0.853236 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.057575 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.138474 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.077423 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.049918 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194494 Printed all double excitations greater than 0.046606 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= 0.194752 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097862 2.662954 2 0.195121 5.309507 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= 0.195121 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097865 2.663035 2 0.195124 5.309589 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -106.082933814424962 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6630 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4781 % Double Excitation Contribution (+/-): 0.5802 % / 1.9417 % ||T1||/||T2|| : 6.2171 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.824391 | | 1 1 | 2 4 | 38 | | -0.326377 | | 1 1 | 3 4 | 39 | | -0.418910 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.042666 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.053858 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.038503 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.038503 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9845 Printed all single excitations greater than 0.197462 Printed all double excitations greater than 0.031761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3096 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2047 % Double Excitation Contribution (+/-): 0.6817 % / 4.1135 % ||T1||/||T2|| : 4.4558 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.254980 | | 1 1 | 2 4 | 38 | | 0.899523 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.136704 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.070837 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.062197 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.195146 Printed all double excitations greater than 0.043796 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.097865 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.097936 2.664968 Converged root to diff. -0.000071 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.180121852982921 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6650 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5621 % Double Excitation Contribution (+/-): 0.5612 % / 1.8767 % ||T1||/||T2|| : 6.3261 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.824118 | | 1 1 | 2 4 | 38 | | -0.327707 | | 1 1 | 3 4 | 39 | | -0.419356 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.040954 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.052733 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.037664 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.037664 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197547 Printed all double excitations greater than 0.031227 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.367921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1842292042 5.0131316586 2 0.2962607805 8.0616659238 3 0.3648564856 9.9282500122 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.093828418495931 @@ 2 2 -105.981796842239106 @@ 2 3 -105.913201137076200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3611 % Double Excitation Contribution : 17.6389 % ||T1||/||T2|| : 2.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.845338 | | 2 1 | 2 4 | 17 | | -0.315710 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.084611 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.234249 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.181826 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.117189 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.102655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.181506 Printed all double excitations greater than 0.083997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2605 % Double Excitation Contribution : 15.7395 % ||T1||/||T2|| : 2.3137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.309546 | | 2 1 | 2 4 | 17 | | 0.860523 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209233 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156666 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111663 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098121 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.093730 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.087288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.183587 Printed all double excitations greater than 0.079346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9190 % Double Excitation Contribution : 15.0810 % ||T1||/||T2|| : 2.3729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.792516 | | 1 2 | 2 1 | 22 | | -0.296058 | | 1 2 | 3 1 | 23 | | -0.351107 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.205337 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.145468 | | 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.111483 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.079927 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.089661 | | 1 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.082059 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.184303 Printed all double excitations greater than 0.077669 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= 0.364856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184266 5.014120 2 0.296286 8.062339 3 0.364879 9.928864 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.913178558779720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3970 % Double Excitation Contribution : 17.6030 % ||T1||/||T2|| : 2.1635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.845507 | | 2 1 | 2 4 | 17 | | -0.315819 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.084520 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.233900 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.181602 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.117035 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.102598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.181546 Printed all double excitations greater than 0.083912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2867 % Double Excitation Contribution : 15.7133 % ||T1||/||T2|| : 2.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.309699 | | 2 1 | 2 4 | 17 | | 0.860618 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209013 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156521 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111578 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098075 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.093560 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.087230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.183616 Printed all double excitations greater than 0.079280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9486 % Double Excitation Contribution : 15.0514 % ||T1||/||T2|| : 2.3757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.792650 | | 1 2 | 2 1 | 22 | | -0.296101 | | 1 2 | 3 1 | 23 | | -0.351175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.205020 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.145254 | | 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.111338 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.079867 | | 2 1 1 1 | 5 12 4 3 | 20 36 | 1210 | 0.089607 | | 1 1 2 1 | 1 3 1 4 | 21 39 | 1313 | 0.081981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.184335 Printed all double excitations greater than 0.077592 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= 0.296286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185011 5.034400 2 0.296804 8.076442 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= 0.296804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185000 5.034105 2 0.296796 8.076239 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.981261293033526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1541 % Double Excitation Contribution : 16.8459 % ||T1||/||T2|| : 2.2218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.849022 | | 2 1 | 2 4 | 17 | | -0.318031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.082682 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.226407 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.176882 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.113337 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.182378 Printed all double excitations greater than 0.082087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8431 % Double Excitation Contribution : 15.1569 % ||T1||/||T2|| : 2.3659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.312844 | | 2 1 | 2 4 | 17 | | 0.862657 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.204220 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.153359 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.109694 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.097265 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.089904 | | 1 1 2 1 | 6 5 1 3 | 26 29 | 978 | 0.086092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.184221 Printed all double excitations greater than 0.077864 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186032 5.062192 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186019 5.061848 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.092038139105668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1711 % Double Excitation Contribution : 15.8289 % ||T1||/||T2|| : 2.3060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.853708 | | 2 1 | 2 4 | 17 | | -0.320975 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 4 1 3 | 2 28 | 920 | 0.080098 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.216176 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.170326 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.108277 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.099975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.183490 Printed all double excitations greater than 0.079571 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.360131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1828513640 4.9756387187 2 0.2926870281 7.9644191756 3 0.3603901090 9.8067137209 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.095206258727941 @@ 2 2 -105.985370594586442 @@ 2 3 -105.917667513735196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4048 % Double Excitation Contribution (+/-): 0.6953 % / 4.8999 % ||T1||/||T2|| : 4.1076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.895931 | | 2 1 | 2 4 | 17 | | -0.357180 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.122623 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.095251 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.061453 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.054639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0421 % Double Excitation Contribution (+/-): 0.6290 % / 4.3289 % ||T1||/||T2|| : 4.3783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.350566 | | 2 1 | 2 4 | 17 | | 0.904127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.054578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194979 Printed all double excitations greater than 0.044533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2339 % Double Excitation Contribution (+/-): 0.9000 % / 3.8661 % ||T1||/||T2|| : 4.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.820710 | | 1 2 | 2 1 | 22 | | -0.341117 | | 1 2 | 3 1 | 23 | | -0.376971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.105108 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.071239 | | 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.055997 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.049395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043663 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= 0.360390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182854 4.975697 2 0.292689 7.964472 3 0.360392 9.806768 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.917665514304801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4048 % Double Excitation Contribution (+/-): 0.6953 % / 4.8999 % ||T1||/||T2|| : 4.1076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.895931 | | 2 1 | 2 4 | 17 | | -0.357181 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.122623 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.095251 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.061453 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.054639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0421 % Double Excitation Contribution (+/-): 0.6290 % / 4.3289 % ||T1||/||T2|| : 4.3783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.350569 | | 2 1 | 2 4 | 17 | | 0.904125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.054578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194979 Printed all double excitations greater than 0.044533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2340 % Double Excitation Contribution (+/-): 0.9000 % / 3.8661 % ||T1||/||T2|| : 4.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.820710 | | 1 2 | 2 1 | 22 | | -0.341117 | | 1 2 | 3 1 | 23 | | -0.376971 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.105108 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.071239 | | 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.055997 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.049395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043663 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= 0.292689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183490 4.993004 2 0.293168 7.977518 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= 0.293168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183493 4.993111 2 0.293172 7.977613 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.984885748351530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6823 % Double Excitation Contribution (+/-): 0.6674 % / 4.6503 % ||T1||/||T2|| : 4.2196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.896665 | | 2 1 | 2 4 | 17 | | -0.358979 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.118082 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.092319 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.059324 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2406 % Double Excitation Contribution (+/-): 0.6072 % / 4.1522 % ||T1||/||T2|| : 4.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.353376 | | 2 1 | 2 4 | 17 | | 0.904146 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.104285 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.079543 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.053969 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050315 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.052444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195183 Printed all double excitations greater than 0.043632 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184348 5.016361 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184343 5.016230 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.093714568624819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0485 % Double Excitation Contribution (+/-): 0.6300 % / 4.3215 % ||T1||/||T2|| : 4.3813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.897601 | | 2 1 | 2 4 | 17 | | -0.361337 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.111950 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.088305 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.056441 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.053009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194986 Printed all double excitations greater than 0.044504 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 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= 0.367921 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1842292042 5.0131316586 2 0.2962607805 8.0616659238 3 0.3648564856 9.9282500122 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.093828418495931 @@ 3 2 -105.981796842239106 @@ 3 3 -105.913201137076200 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3611 % Double Excitation Contribution : 17.6389 % ||T1||/||T2|| : 2.1609 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.845338 | | 3 1 | 2 4 | 17 | | -0.315710 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.084611 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.234249 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.181826 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.117189 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.102655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9662 Printed all single excitations greater than 0.181506 Printed all double excitations greater than 0.083997 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0617 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2605 % Double Excitation Contribution : 15.7395 % ||T1||/||T2|| : 2.3137 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.309546 | | 3 1 | 2 4 | 17 | | 0.860523 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209233 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156666 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111663 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098121 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.093730 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.087288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.183587 Printed all double excitations greater than 0.079346 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9283 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9190 % Double Excitation Contribution : 15.0810 % ||T1||/||T2|| : 2.3729 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.792516 | | 1 3 | 2 1 | 24 | | -0.296058 | | 1 3 | 3 1 | 25 | | -0.351107 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.089661 | | 3 1 1 1 | 1 7 1 4 | 1 43 | 1429 | 0.082059 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.205337 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.145468 | | 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.111483 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.079927 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.184303 Printed all double excitations greater than 0.077669 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= 0.364856 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184266 5.014120 2 0.296286 8.062339 3 0.364879 9.928864 Converged root to diff. -0.000023 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.913178558779720 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.3970 % Double Excitation Contribution : 17.6030 % ||T1||/||T2|| : 2.1635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.845507 | | 3 1 | 2 4 | 17 | | -0.315819 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.084520 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.233900 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.181602 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.117035 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.102598 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9663 Printed all single excitations greater than 0.181546 Printed all double excitations greater than 0.083912 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0623 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2867 % Double Excitation Contribution : 15.7133 % ||T1||/||T2|| : 2.3160 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.309699 | | 3 1 | 2 4 | 17 | | 0.860618 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.209013 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.156521 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.111578 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.098075 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.093560 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.087230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9712 Printed all single excitations greater than 0.183616 Printed all double excitations greater than 0.079280 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9289 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9486 % Double Excitation Contribution : 15.0514 % ||T1||/||T2|| : 2.3757 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.792650 | | 1 3 | 2 1 | 24 | | -0.296101 | | 1 3 | 3 1 | 25 | | -0.351175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 5 4 1 4 | 5 40 | 1331 | 0.089607 | | 3 1 1 1 | 1 7 1 4 | 1 43 | 1429 | 0.081981 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.205020 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.145254 | | 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.111338 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.079867 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9674 Printed all single excitations greater than 0.184335 Printed all double excitations greater than 0.077592 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= 0.296286 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185011 5.034400 2 0.296804 8.076442 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= 0.296804 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.185000 5.034105 2 0.296796 8.076239 Converged root to diff. 0.000007 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.981261293033526 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1541 % Double Excitation Contribution : 16.8459 % ||T1||/||T2|| : 2.2218 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.849022 | | 3 1 | 2 4 | 17 | | -0.318031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.082682 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.226407 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.176882 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.113337 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.182378 Printed all double excitations greater than 0.082087 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8431 % Double Excitation Contribution : 15.1569 % ||T1||/||T2|| : 2.3659 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.312844 | | 3 1 | 2 4 | 17 | | 0.862657 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.204220 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.153359 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.109694 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.097265 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.089904 | | 1 1 3 1 | 9 5 1 3 | 31 29 | 983 | 0.086092 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.184221 Printed all double excitations greater than 0.077864 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.185000 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186032 5.062192 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.186032 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.186019 5.061848 Converged root to diff. 0.000013 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.092038139105668 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0618 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.1711 % Double Excitation Contribution : 15.8289 % ||T1||/||T2|| : 2.3060 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.853708 | | 3 1 | 2 4 | 17 | | -0.320975 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 4 2 3 | 7 28 | 925 | 0.080098 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.216176 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.170326 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.108277 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.099975 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9673 Printed all single excitations greater than 0.183490 Printed all double excitations greater than 0.079571 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 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= 0.360131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1828513640 4.9756387187 2 0.2926870281 7.9644191756 3 0.3603901090 9.8067137209 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.095206258727941 @@ 3 2 -105.985370594586442 @@ 3 3 -105.917667513735196 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9756 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4048 % Double Excitation Contribution (+/-): 0.6953 % / 4.8999 % ||T1||/||T2|| : 4.1076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.895931 | | 3 1 | 2 4 | 17 | | -0.357180 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.122623 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.095251 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.061453 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.054639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9644 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0421 % Double Excitation Contribution (+/-): 0.6290 % / 4.3289 % ||T1||/||T2|| : 4.3783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.350566 | | 3 1 | 2 4 | 17 | | 0.904127 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.054578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194979 Printed all double excitations greater than 0.044533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8067 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2339 % Double Excitation Contribution (+/-): 0.9000 % / 3.8661 % ||T1||/||T2|| : 4.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.820710 | | 1 3 | 2 1 | 24 | | -0.341117 | | 1 3 | 3 1 | 25 | | -0.376971 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.105108 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.071239 | | 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.055997 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.049395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043663 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= 0.360390 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.182854 4.975697 2 0.292689 7.964472 3 0.360392 9.806768 Converged root to diff. -0.000002 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.917665514304801 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.4048 % Double Excitation Contribution (+/-): 0.6953 % / 4.8999 % ||T1||/||T2|| : 4.1076 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.895931 | | 3 1 | 2 4 | 17 | | -0.357181 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.122623 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.095251 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.061453 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.054639 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9804 Printed all single excitations greater than 0.194324 Printed all double excitations greater than 0.047308 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9645 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0421 % Double Excitation Contribution (+/-): 0.6290 % / 4.3289 % ||T1||/||T2|| : 4.3783 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.350569 | | 3 1 | 2 4 | 17 | | 0.904125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.107048 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.081366 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055349 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050774 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.054578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.194979 Printed all double excitations greater than 0.044533 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8068 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2340 % Double Excitation Contribution (+/-): 0.9000 % / 3.8661 % ||T1||/||T2|| : 4.4701 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.820710 | | 1 3 | 2 1 | 24 | | -0.341117 | | 1 3 | 3 1 | 25 | | -0.376971 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.105108 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.071239 | | 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.055997 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.049395 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9766 Printed all single excitations greater than 0.195176 Printed all double excitations greater than 0.043663 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= 0.292689 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183490 4.993004 2 0.293168 7.977518 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= 0.293168 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.183493 4.993111 2 0.293172 7.977613 Converged root to diff. -0.000003 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.984885748351530 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9931 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6823 % Double Excitation Contribution (+/-): 0.6674 % / 4.6503 % ||T1||/||T2|| : 4.2196 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.896665 | | 3 1 | 2 4 | 17 | | -0.358979 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.118082 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.092319 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.059324 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9807 Printed all single excitations greater than 0.194610 Printed all double excitations greater than 0.046120 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.9776 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2406 % Double Excitation Contribution (+/-): 0.6072 % / 4.1522 % ||T1||/||T2|| : 4.4734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.353376 | | 3 1 | 2 4 | 17 | | 0.904146 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.104285 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.079543 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.053969 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.050315 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.052444 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195183 Printed all double excitations greater than 0.043632 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.183493 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184348 5.016361 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.184348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.184343 5.016230 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.093714568624819 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0485 % Double Excitation Contribution (+/-): 0.6300 % / 4.3215 % ||T1||/||T2|| : 4.3813 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.897601 | | 3 1 | 2 4 | 17 | | -0.361337 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.111950 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.088305 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.056441 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.053009 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194986 Printed all double excitations greater than 0.044504 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 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= 0.452225 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4108672198 11.1802657778 2 0.4373400122 11.9006271011 3 0.4391250152 11.9491995061 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.867190402891794 @@ 4 2 -105.840717610559665 @@ 4 3 -105.838932607467385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.4905 % Double Excitation Contribution : 15.5095 % ||T1||/||T2|| : 2.3340 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.917058 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.223509 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.171160 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.083187 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.083187 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.113085 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.105322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.183837 Printed all double excitations greater than 0.078764 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4447 % Double Excitation Contribution : 19.5553 % ||T1||/||T2|| : 2.0282 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 | 14 | | 0.596655 | | 2 3 | 2 1 | 15 | | -0.197994 | | 3 2 | 1 1 | 9 | | 0.596655 | | 3 2 | 2 1 | 10 | | -0.197994 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.096259 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.190961 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.133765 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.096259 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.190961 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.133765 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9579 Printed all single excitations greater than 0.179382 Printed all double excitations greater than 0.088443 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9492 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.4857 % Double Excitation Contribution : 19.5143 % ||T1||/||T2|| : 2.0309 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 | 14 | | 0.599549 | | 2 3 | 2 1 | 15 | | -0.196704 | | 3 2 | 1 1 | 9 | | -0.599549 | | 3 2 | 2 1 | 10 | | 0.196704 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.096929 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.192212 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.134611 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | -0.096929 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.192212 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.134611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9619 Printed all single excitations greater than 0.179428 Printed all double excitations greater than 0.088350 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= 0.439125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410952 11.182573 2 0.437658 11.909281 3 0.439447 11.957950 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= 0.439447 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410947 11.182450 2 0.437651 11.909079 3 0.439439 11.957741 Converged root to diff. 0.000008 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.838618723706716 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1824 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.5974 % Double Excitation Contribution : 15.4026 % ||T1||/||T2|| : 2.3436 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.917675 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.222395 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.170462 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.082932 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.082932 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.112602 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.105111 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9788 Printed all single excitations greater than 0.183954 Printed all double excitations greater than 0.078492 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9091 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.7674 % Double Excitation Contribution : 19.2326 % ||T1||/||T2|| : 2.0493 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 | 14 | | 0.597814 | | 2 3 | 2 1 | 15 | | -0.198712 | | 3 2 | 1 1 | 9 | | 0.597814 | | 3 2 | 2 1 | 10 | | -0.198712 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.095125 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.188612 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.132498 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.095125 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.188612 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.132498 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.179741 Printed all double excitations greater than 0.087710 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9577 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8137 % Double Excitation Contribution : 19.1863 % ||T1||/||T2|| : 2.0523 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 | 14 | | 0.600645 | | 2 3 | 2 1 | 15 | | -0.197392 | | 3 2 | 1 1 | 9 | | -0.600645 | | 3 2 | 2 1 | 10 | | 0.197392 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.095777 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | 0.189827 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | -0.133322 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | -0.095777 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.189827 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.133322 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9620 Printed all single excitations greater than 0.179793 Printed all double excitations greater than 0.087604 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= 0.437651 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.410967 11.182986 2 0.437691 11.910181 Converged root to diff. -0.000041 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.840366494504281 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6082 % Double Excitation Contribution : 15.3918 % ||T1||/||T2|| : 2.3446 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.917739 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.222301 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.170400 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.082900 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.082900 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.112558 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.105085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.183965 Printed all double excitations greater than 0.078465 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9102 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.8086 % Double Excitation Contribution : 19.1914 % ||T1||/||T2|| : 2.0520 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 | 14 | | 0.597968 | | 2 3 | 2 1 | 15 | | -0.198790 | | 3 2 | 1 1 | 9 | | 0.597968 | | 3 2 | 2 1 | 10 | | -0.198790 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.095002 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.188315 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.132335 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.095002 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.188315 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.132335 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9582 Printed all single excitations greater than 0.179787 Printed all double excitations greater than 0.087616 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.410967 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411131 11.187445 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.411131 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.411129 11.187386 Converged root to diff. 0.000002 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.866928737947845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.1874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8190 % Double Excitation Contribution : 15.1810 % ||T1||/||T2|| : 2.3637 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.918950 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.220083 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.168993 | | 4 1 1 1 | 2 11 1 2 | 2 23 | 1554 | 0.082396 | | 4 1 1 1 | 1 11 4 2 | 7 23 | 1559 | 0.082396 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.111608 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.104681 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.184194 Printed all double excitations greater than 0.077926 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 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= 0.451625 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4121236969 11.2144562591 2 0.4348274872 11.8322578197 3 0.4385146639 11.9325910015 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.865933925785200 @@ 4 2 -105.843230135495233 @@ 4 3 -105.839542958796443 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2145 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9425 % Double Excitation Contribution (+/-): 0.6823 % / 4.3752 % ||T1||/||T2|| : 4.3327 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.970411 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.118740 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.091050 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.045025 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.045025 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.060260 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054643 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9873 Printed all single excitations greater than 0.194877 Printed all double excitations greater than 0.044978 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8323 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.3307 % Double Excitation Contribution (+/-): 4.4307 % / 5.2386 % ||T1||/||T2|| : 3.0565 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 | 14 | | 0.621044 | | 2 3 | 2 1 | 15 | | -0.228825 | | 3 2 | 1 1 | 9 | | 0.621044 | | 3 2 | 2 1 | 10 | | -0.228825 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.101529 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.098424 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.069310 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.069033 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.101529 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.098424 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.069310 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.069033 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9671 Printed all single excitations greater than 0.190085 Printed all double excitations greater than 0.062191 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9326 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9558 % Double Excitation Contribution (+/-): 4.6431 % / 5.4011 % ||T1||/||T2|| : 2.9927 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 | 14 | | 0.632149 | | 2 3 | 2 1 | 15 | | -0.212284 | | 3 2 | 1 1 | 9 | | -0.632149 | | 3 2 | 2 1 | 10 | | 0.212284 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.104477 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.100815 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.071344 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.070704 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.104477 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.100815 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.071344 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.070704 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.189690 Printed all double excitations greater than 0.063385 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= 0.438515 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412213 11.216896 2 0.435124 11.840314 3 0.438833 11.941264 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= 0.438833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412216 11.216967 2 0.435118 11.840166 3 0.438833 11.941266 Converged root to diff. -0.000000 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.839224176011925 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2170 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9841 % Double Excitation Contribution (+/-): 0.6757 % / 4.3401 % ||T1||/||T2|| : 4.3516 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.970697 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.118098 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.090637 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.044862 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.044862 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.059987 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054509 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.194920 Printed all double excitations greater than 0.044792 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8402 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5328 % Double Excitation Contribution (+/-): 4.3204 % / 5.1468 % ||T1||/||T2|| : 3.0924 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 | 14 | | 0.621751 | | 2 3 | 2 1 | 15 | | -0.229550 | | 3 2 | 1 1 | 9 | | 0.621751 | | 3 2 | 2 1 | 10 | | -0.229550 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.099968 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.097192 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.068462 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.068359 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.099968 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.097192 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.068462 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.068359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9675 Printed all single excitations greater than 0.190297 Printed all double excitations greater than 0.061538 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9413 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.1751 % Double Excitation Contribution (+/-): 4.5213 % / 5.3037 % ||T1||/||T2|| : 3.0296 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 | 14 | | 0.632786 | | 2 3 | 2 1 | 15 | | -0.212836 | | 3 2 | 1 1 | 9 | | -0.632786 | | 3 2 | 2 1 | 10 | | 0.212836 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | 0.102804 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | -0.099506 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | -0.070427 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | 0.069981 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.102804 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.099506 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.070427 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.069981 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9758 Printed all single excitations greater than 0.189921 Printed all double excitations greater than 0.062690 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= 0.435118 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412236 11.217510 2 0.435196 11.842292 Converged root to diff. -0.000078 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.842861386782047 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2175 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9955 % Double Excitation Contribution (+/-): 0.6742 % / 4.3303 % ||T1||/||T2|| : 4.3568 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.970775 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.117902 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.090512 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.044833 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.044833 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.059884 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.194931 Printed all double excitations greater than 0.044742 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8423 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5880 % Double Excitation Contribution (+/-): 4.2909 % / 5.1211 % ||T1||/||T2|| : 3.1024 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 | 14 | | 0.621963 | | 2 3 | 2 1 | 15 | | -0.229706 | | 3 2 | 1 1 | 9 | | 0.621963 | | 3 2 | 2 1 | 10 | | -0.229706 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.099540 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.096843 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (+) 1658 | 0.068231 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.068168 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.099540 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.096843 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (+) 1948 | 0.068231 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.068168 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9677 Printed all single excitations greater than 0.190355 Printed all double excitations greater than 0.061358 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412236 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412374 11.221257 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.412374 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.412375 11.221288 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 -105.865682882144171 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.2213 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0642 % Double Excitation Contribution (+/-): 0.6652 % / 4.2706 % ||T1||/||T2|| : 4.3886 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.971127 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.116737 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.089762 | | 4 1 1 1 | 2 11 1 2 | 2 23 | (-) 1554 | -0.044580 | | 4 1 1 1 | 1 11 4 2 | 7 23 | (-) 1559 | -0.044580 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.059346 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.054330 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9875 Printed all single excitations greater than 0.195002 Printed all double excitations greater than 0.044433 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.0502443020 Total MP2 energy: -106.2701066241 Total CC2 energy: -106.2874284529 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0916889 | 2.49498 | 20123.395 | 83.95 | | ^1A1 | 2 | 0.1650201 | 4.49042 | 36217.720 | 86.35 | | ^1A1 | 3 | 0.2145313 | 5.83769 | 47084.175 | 83.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0837810 | 2.27980 | 18387.814 | 97.73 | | ^3A1 | 2 | 0.1633835 | 4.44589 | 35858.540 | 95.36 | | ^3A1 | 3 | 0.2146614 | 5.84123 | 47112.735 | 94.62 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1500517 | 4.08311 | 32932.531 | 82.64 | | ^1B1 | 2 | 0.2721972 | 7.40686 | 59740.383 | 85.27 | | ^1B1 | 3 | 0.3408310 | 9.27448 | 74803.762 | 86.15 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1512113 | 4.11467 | 33187.045 | 94.84 | | ^3B1 | 2 | 0.2700957 | 7.34968 | 59279.159 | 95.73 | | ^3B1 | 3 | 0.3385473 | 9.21234 | 74302.537 | 96.02 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1500517 | 4.08311 | 32932.531 | 82.64 | | ^1B2 | 2 | 0.2721972 | 7.40686 | 59740.383 | 85.27 | | ^1B2 | 3 | 0.3408310 | 9.27448 | 74803.762 | 86.15 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1512113 | 4.11467 | 33187.045 | 94.84 | | ^3B2 | 2 | 0.2700957 | 7.34968 | 59279.159 | 95.73 | | ^3B2 | 3 | 0.3385473 | 9.21234 | 74302.537 | 96.02 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3879021 | 10.55535 | 85134.678 | 86.13 | | ^1A2 | 2 | 0.3945314 | 10.73575 | 86589.640 | 85.13 | | ^1A2 | 3 | 0.3959365 | 10.77398 | 86898.022 | 85.22 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3895539 | 10.60030 | 85497.206 | 95.47 | | ^3A2 | 2 | 0.3937508 | 10.71450 | 86418.302 | 93.60 | | ^3A2 | 3 | 0.3958998 | 10.77298 | 86889.957 | 93.29 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1957395198 2 ^1A1 -106.1224083771 3 ^1A1 -106.0728971657 1 ^3A1 -106.2036474052 2 ^3A1 -106.1240449217 3 ^3A1 -106.0727670365 1 ^1B1 -106.1373767982 2 ^1B1 -106.0152312387 3 ^1B1 -105.9465974329 1 ^3B1 -106.1362171478 2 ^3B1 -106.0173327292 3 ^3B1 -105.9488811803 1 ^1B2 -106.1373767982 2 ^1B2 -106.0152312387 3 ^1B2 -105.9465974329 1 ^3B2 -106.1362171478 2 ^3B2 -106.0173327292 3 ^3B2 -105.9488811803 1 ^1A2 -105.8995263145 2 ^1A2 -105.8928970194 3 ^1A2 -105.8914919299 1 ^3A2 -105.8978745134 2 ^3A2 -105.8936776947 3 ^3A2 -105.8915286737 Total SCF energy: -106.0502443020 Total RSTAR energy: -106.2874284529 Total CCSD energy: -106.2696429350 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1209792 | 3.29201 | 26551.857 | 92.42 | | ^1A1 | 2 | 0.2048487 | 5.57422 | 44959.091 | 93.97 | | ^1A1 | 3 | 0.2615270 | 7.11651 | 57398.539 | 93.51 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0921358 | 2.50714 | 20221.470 | 98.58 | | ^3A1 | 2 | 0.1958450 | 5.32921 | 42983.019 | 98.05 | | ^3A1 | 3 | 0.2578019 | 7.01515 | 56580.973 | 97.88 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1900111 | 5.17047 | 41702.620 | 93.06 | | ^1B1 | 2 | 0.2996704 | 8.15445 | 65770.049 | 93.17 | | ^1B1 | 3 | 0.3679207 | 10.01163 | 80749.267 | 93.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1867673 | 5.08220 | 40990.680 | 97.96 | | ^3B1 | 2 | 0.2950943 | 8.02992 | 64765.707 | 97.99 | | ^3B1 | 3 | 0.3601306 | 9.79965 | 79039.540 | 98.36 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1900111 | 5.17047 | 41702.620 | 93.06 | | ^1B2 | 2 | 0.2996704 | 8.15445 | 65770.049 | 93.17 | | ^1B2 | 3 | 0.3679207 | 10.01163 | 80749.267 | 93.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1867673 | 5.08220 | 40990.680 | 97.96 | | ^3B2 | 2 | 0.2950943 | 8.02992 | 64765.707 | 97.99 | | ^3B2 | 3 | 0.3601306 | 9.79965 | 79039.540 | 98.36 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4129216 | 11.23617 | 90625.821 | 93.25 | | ^1A2 | 2 | 0.4505148 | 12.25913 | 98876.561 | 94.62 | | ^1A2 | 3 | 0.4522246 | 12.30566 | 99251.827 | 94.80 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4137974 | 11.26000 | 90818.026 | 97.97 | | ^3A2 | 2 | 0.4464840 | 12.14945 | 97991.915 | 98.11 | | ^3A2 | 3 | 0.4516247 | 12.28933 | 99120.168 | 98.05 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1486637722 2 ^1A1 -106.0647942397 3 ^1A1 -106.0081159453 1 ^3A1 -106.1775071353 2 ^3A1 -106.0737978891 3 ^3A1 -106.0118410515 1 ^1B1 -106.0796318174 2 ^1B1 -105.9699725385 3 ^1B1 -105.9017222020 1 ^3B1 -106.0828756543 2 ^3B1 -105.9745486601 3 ^3B1 -105.9095122880 1 ^1B2 -106.0796318174 2 ^1B2 -105.9699725385 3 ^1B2 -105.9017222020 1 ^3B2 -106.0828756543 2 ^3B2 -105.9745486601 3 ^3B2 -105.9095122880 1 ^1A2 -105.8567213066 2 ^1A2 -105.8191281721 3 ^1A2 -105.8174183319 1 ^3A2 -105.8558455565 2 ^3A2 -105.8231589163 3 ^3A2 -105.8180182152 Total SCF energy: -106.0502443020 Total RSTAR energy: -106.2696429350 Total CC3 energy: -106.2780576227 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1147762 | 3.12322 | 25190.462 | 83.10 | | ^1A1 | 2 | 0.2003046 | 5.45057 | 43961.775 | 86.50 | | ^1A1 | 3 | 0.2547216 | 6.93133 | 55904.933 | 85.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0979358 | 2.66497 | 21494.417 | 97.56 | | ^3A1 | 2 | 0.1951238 | 5.30959 | 42824.725 | 95.20 | | ^3A1 | 3 | 0.2528500 | 6.88040 | 55494.151 | 94.57 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1860195 | 5.06185 | 40826.557 | 84.17 | | ^1B1 | 2 | 0.2967963 | 8.07624 | 65139.264 | 84.84 | | ^1B1 | 3 | 0.3648791 | 9.92886 | 80081.697 | 84.95 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1843431 | 5.01623 | 40458.623 | 95.05 | | ^3B1 | 2 | 0.2931719 | 7.97761 | 64343.788 | 95.24 | | ^3B1 | 3 | 0.3603921 | 9.80677 | 79096.924 | 95.23 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1860195 | 5.06185 | 40826.557 | 84.17 | | ^1B2 | 2 | 0.2967963 | 8.07624 | 65139.264 | 84.84 | | ^1B2 | 3 | 0.3648791 | 9.92886 | 80081.697 | 84.95 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1843431 | 5.01623 | 40458.623 | 95.05 | | ^3B2 | 2 | 0.2931719 | 7.97761 | 64343.788 | 95.24 | | ^3B2 | 3 | 0.3603921 | 9.80677 | 79096.924 | 95.23 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4111289 | 11.18739 | 90232.360 | 84.82 | | ^1A2 | 2 | 0.4376911 | 11.91018 | 96062.098 | 80.81 | | ^1A2 | 3 | 0.4394389 | 11.95774 | 96445.689 | 80.81 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4123747 | 11.22129 | 90505.793 | 95.06 | | ^3A2 | 2 | 0.4351962 | 11.84229 | 95514.533 | 90.59 | | ^3A2 | 3 | 0.4388334 | 11.94127 | 96312.808 | 90.18 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1632814335 2 ^1A1 -106.0777530377 3 ^1A1 -106.0233360030 1 ^3A1 -106.1801218530 2 ^3A1 -106.0829338144 3 ^3A1 -106.0252076633 1 ^1B1 -106.0920381391 2 ^1B1 -105.9812612930 3 ^1B1 -105.9131785588 1 ^3B1 -106.0937145686 2 ^3B1 -105.9848857484 3 ^3B1 -105.9176655143 1 ^1B2 -106.0920381391 2 ^1B2 -105.9812612930 3 ^1B2 -105.9131785588 1 ^3B2 -106.0937145686 2 ^3B2 -105.9848857484 3 ^3B2 -105.9176655143 1 ^1A2 -105.8669287379 2 ^1A2 -105.8403664945 3 ^1A2 -105.8386187237 1 ^3A2 -105.8656828821 2 ^3A2 -105.8428613868 3 ^3A2 -105.8392241760 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1286.706 183.831 Date and time (Linux) : Wed Oct 9 16:41:27 2019 Host name : nazare087.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 21 minutes 27 seconds Total wall time used in DALTON: 3 minutes 4 seconds Date and time (Linux) : Wed Oct 9 16:41:27 2019 Host name : nazare087.cluster