************************************************************************ *************** 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 16:44:27 2019 Host name : nazare076.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ-FC 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 .FREEZE 2 0 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-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: 0.04 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 16:44:27 2019 Host name : nazare076.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 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 -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 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 : 0.036 0.009 .-----------------------------------. | --- 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 16:44:27 2019 Host name : nazare076.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 9Oct19 FOCKDIIS (Only coefficients > 0.0100 are printed.) Molecular orbitals for symmetry species 1 (A1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 Li :s -0.0006 -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 : 0.06 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:44:27 2019 Host name : nazare076.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1207 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.6550 In total frozen-core per symmetry-class: 2 0 0 0 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster MP2 energy : -106.2540375345906085 Iter. 1: Coupled cluster CC2 energy : -106.2531843254714516 Iter. 2: Coupled cluster CC2 energy : -106.2601801674567810 Iter. 3: Coupled cluster CC2 energy : -106.2645050277790233 Iter. 4: Coupled cluster CC2 energy : -106.2671948432507776 Iter. 5: Coupled cluster CC2 energy : -106.2683716369848241 Iter. 6: Coupled cluster CC2 energy : -106.2687267333734837 Iter. 7: Coupled cluster CC2 energy : -106.2690815665521455 Iter. 8: Coupled cluster CC2 energy : -106.2691310771704281 Iter. 9: Coupled cluster CC2 energy : -106.2691367472311299 Iter. 10: Coupled cluster CC2 energy : -106.2691069729504534 Iter. 11: Coupled cluster CC2 energy : -106.2690965773203544 Iter. 12: Coupled cluster CC2 energy : -106.2690882254904068 Iter. 13: Coupled cluster CC2 energy : -106.2690877940122931 Iter. 14: Coupled cluster CC2 energy : -106.2690846428605198 Iter. 15: Coupled cluster CC2 energy : -106.2690837389352225 Iter. 16: Coupled cluster CC2 energy : -106.2690825231436520 Iter. 17: Coupled cluster CC2 energy : -106.2690825556942258 Iter. 18: Coupled cluster CC2 energy : -106.2690824988519580 Iter. 19: Coupled cluster CC2 energy : -106.2690823421784643 Iter. 20: Coupled cluster CC2 energy : -106.2690820536893881 Iter. 21: Coupled cluster CC2 energy : -106.2690819458567262 Iter. 22: Coupled cluster CC2 energy : -106.2690819281390304 Iter. 23: Coupled cluster CC2 energy : -106.2690819233664143 CC2 energy converged to within 0.10D-07 is -106.269081923366 Final 2-norm of the CC vector function: 7.87687860D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0502443020 Total MP2 energy: -106.2540375346 Total CC2 energy: -106.2690819234 +--------------------------------------------+ ! 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: 1334 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0956934803 2.6039520586 2 0.1707261127 4.6456938463 3 0.2202568831 5.9934946698 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.173388443075083 @@ 1 2 -106.098355810704518 @@ 1 3 -106.048825040307690 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6040 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6971 % Double Excitation Contribution : 15.3029 % ||T1||/||T2|| : 2.3526 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.835478 | | 1 1 | 3 2 | 15 | | -0.338835 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.217883 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.158428 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.162065 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.097260 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.184062 Printed all double excitations greater than 0.078238 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6457 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.0004 % Double Excitation Contribution : 12.9996 % ||T1||/||T2|| : 2.5870 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.905255 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.192462 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.174823 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | -0.087549 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9459 Printed all single excitations greater than 0.186548 Printed all double excitations greater than 0.072110 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9935 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6988 % Double Excitation Contribution : 15.3012 % ||T1||/||T2|| : 2.3527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.338735 | | 1 1 | 3 2 | 15 | | 0.849713 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.123090 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.191905 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.159352 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.099226 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.115186 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9681 Printed all single excitations greater than 0.184064 Printed all double excitations greater than 0.078234 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 13 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 15 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0883111544 2.4030687512 2 0.1691412959 4.6025687884 3 0.2204899963 5.9998380042 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.180770769009996 @@ 1 2 -106.099940627469209 @@ 1 3 -106.048591927052442 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4031 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7544 % Double Excitation Contribution (+/-): 0.5953 % / 1.6503 % ||T1||/||T2|| : 6.5979 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.864993 | | 1 1 | 2 2 | 14 | | -0.258584 | | 1 1 | 3 2 | 15 | | -0.389949 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.051127 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.051790 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.035566 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.035566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.197742 Printed all double excitations greater than 0.029971 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5778 % Double Excitation Contribution (+/-): 0.7181 % / 3.7041 % ||T1||/||T2|| : 4.6490 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.210338 | | 1 1 | 2 2 | 14 | | 0.934249 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.139836 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.047194 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.059447 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.195528 Printed all double excitations greater than 0.042058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8542 % Double Excitation Contribution (+/-): 0.7882 % / 4.3576 % ||T1||/||T2|| : 4.2934 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.373069 | | 1 1 | 3 2 | 15 | | 0.893644 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.049111 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.138103 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.076812 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.052120 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9838 Printed all single excitations greater than 0.194786 Printed all double excitations greater than 0.045369 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1559940202 4.2448132195 2 0.2778307778 7.5601600394 3 0.3411510166 9.2831913858 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.113087903116863 @@ 2 2 -105.991251145589786 @@ 2 3 -105.927930906784354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4914 % Double Excitation Contribution : 16.5086 % ||T1||/||T2|| : 2.2489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.881645 | | 2 1 | 2 2 | 7 | | -0.231452 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.252470 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.182832 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.087390 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.107592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.182747 Printed all double excitations greater than 0.081261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0085 % Double Excitation Contribution : 13.9915 % ||T1||/||T2|| : 2.4794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.215951 | | 2 1 | 2 2 | 7 | | 0.899866 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.218144 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.141846 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.111303 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095520 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.079027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185482 Printed all double excitations greater than 0.074810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9225 % Double Excitation Contribution : 13.0775 % ||T1||/||T2|| : 2.5781 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 | 11 | | 0.848612 | | 1 2 | 2 1 | 12 | | -0.198288 | | 1 2 | 3 1 | 13 | | -0.317854 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.089383 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.211791 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.123947 | | 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.093429 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.093031 | | 1 1 2 1 | 1 4 1 2 | 11 16 | 371 | 0.072516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.186465 Printed all double excitations greater than 0.072326 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 11 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1570944495 4.2747574218 2 0.2756409406 7.5005715395 3 0.3387791937 9.2186508019 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.111987473897415 @@ 2 2 -105.993440982735052 @@ 2 3 -105.930302729675390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0787 % Double Excitation Contribution (+/-): 0.7265 % / 4.1948 % ||T1||/||T2|| : 4.3954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.936766 | | 2 1 | 2 2 | 7 | | -0.258166 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.123084 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.090102 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.047289 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.058611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9286 % Double Excitation Contribution (+/-): 0.5978 % / 3.4736 % ||T1||/||T2|| : 4.8540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.237039 | | 2 1 | 2 2 | 7 | | 0.947031 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.103766 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.071316 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.042271 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.052029 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.043896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.040356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2193 % Double Excitation Contribution (+/-): 0.8865 % / 2.8942 % ||T1||/||T2|| : 5.0448 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 | 11 | | 0.875213 | | 1 2 | 2 1 | 12 | | -0.251951 | | 1 2 | 3 1 | 13 | | -0.340774 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.039739 | | 2 1 1 1 | 3 5 1 2 | 3 17 | (+) 387 | -0.042650 | | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.093166 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.059665 | | 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.042791 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.048639 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.046246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038888 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1559940202 4.2448132195 2 0.2778307778 7.5601600394 3 0.3411510166 9.2831913858 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.113087903116863 @@ 3 2 -105.991251145589786 @@ 3 3 -105.927930906784354 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2448 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4914 % Double Excitation Contribution : 16.5086 % ||T1||/||T2|| : 2.2489 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.881645 | | 3 1 | 2 2 | 7 | | -0.231452 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.252470 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.182832 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.087390 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.107592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9733 Printed all single excitations greater than 0.182747 Printed all double excitations greater than 0.081261 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5602 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0085 % Double Excitation Contribution : 13.9915 % ||T1||/||T2|| : 2.4794 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.215951 | | 3 1 | 2 2 | 7 | | 0.899866 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.218144 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.141846 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.111303 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095520 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.079027 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.185482 Printed all double excitations greater than 0.074810 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2832 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9225 % Double Excitation Contribution : 13.0775 % ||T1||/||T2|| : 2.5781 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 | 13 | | 0.848612 | | 1 3 | 2 1 | 14 | | -0.198288 | | 1 3 | 3 1 | 15 | | -0.317854 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 1 2 | 2 19 | 434 | 0.072516 | | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.089383 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.211791 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.123947 | | 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.093429 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.093031 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9754 Printed all single excitations greater than 0.186465 Printed all double excitations greater than 0.072326 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 6 Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 13 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1570944495 4.2747574218 2 0.2756409406 7.5005715395 3 0.3387791937 9.2186508019 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.111987473897400 @@ 3 2 -105.993440982735052 @@ 3 3 -105.930302729675390 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2748 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.0787 % Double Excitation Contribution (+/-): 0.7265 % / 4.1948 % ||T1||/||T2|| : 4.3954 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.936766 | | 3 1 | 2 2 | 7 | | -0.258166 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.123084 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.090102 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.047289 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.058611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9865 Printed all single excitations greater than 0.195017 Printed all double excitations greater than 0.044368 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.9286 % Double Excitation Contribution (+/-): 0.5978 % / 3.4736 % ||T1||/||T2|| : 4.8540 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.237039 | | 3 1 | 2 2 | 7 | | 0.947031 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.103766 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.071316 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.042271 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.052029 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.043896 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.195886 Printed all double excitations greater than 0.040356 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.2187 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2193 % Double Excitation Contribution (+/-): 0.8865 % / 2.8942 % ||T1||/||T2|| : 5.0448 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 | 13 | | 0.875213 | | 1 3 | 2 1 | 14 | | -0.251951 | | 1 3 | 3 1 | 15 | | -0.340774 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.039739 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.093166 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.059665 | | 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.042791 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.048639 | | 1 1 3 1 | 11 7 1 2 | 23 19 | (+) 455 | -0.042650 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.046246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.196183 Printed all double excitations greater than 0.038888 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3938536872 10.7173040042 2 0.3968636709 10.7992098267 3 0.3982222421 10.8361784310 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.875228236191788 @@ 4 2 -105.872218252508418 @@ 4 3 -105.870859681255425 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7173 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8389 % Double Excitation Contribution : 13.1611 % ||T1||/||T2|| : 2.5687 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.921303 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.073562 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.216127 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.151690 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.094180 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.090308 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.073562 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.186375 Printed all double excitations greater than 0.072556 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.9293 % Double Excitation Contribution : 14.0707 % ||T1||/||T2|| : 2.4712 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 | 10 | | 0.631603 | | 3 2 | 1 1 | 5 | | 0.631603 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.154932 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.109405 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.154932 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.109405 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9326 Printed all single excitations greater than 0.185396 Printed all double excitations greater than 0.075022 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.0450 % Double Excitation Contribution : 13.9550 % ||T1||/||T2|| : 2.4831 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 | 10 | | -0.638048 | | 3 2 | 1 1 | 5 | | 0.638048 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.156671 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.110617 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.156671 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.110617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9422 Printed all single excitations greater than 0.185521 Printed all double excitations greater than 0.074713 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 10 Start vector guessed from diagonal ... selected element no. 5 Start vector guessed from diagonal ... selected element no. 3 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3946295535 10.7384164016 2 0.3968222147 10.7980817467 3 0.3981902293 10.8353073193 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.874452369840498 @@ 4 2 -105.872259708687267 @@ 4 3 -105.870891694022845 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.7384 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6091 % Double Excitation Contribution (+/-): 1.8035 % / 3.5874 % ||T1||/||T2|| : 4.1893 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 | 10 | | -0.523142 | | 3 2 | 1 1 | 5 | | -0.523142 | | 4 1 | 1 2 | 3 | | 0.594429 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.056844 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.064090 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.066177 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.046909 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.056844 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.064090 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9602 Printed all single excitations greater than 0.194534 Printed all double excitations greater than 0.046437 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.7981 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8592 % Double Excitation Contribution (+/-): 1.5891 % / 3.5517 % ||T1||/||T2|| : 4.2956 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 | 10 | | 0.489280 | | 3 2 | 1 1 | 5 | | 0.489280 | | 4 1 | 1 2 | 3 | | 0.663067 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.051925 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.059483 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.074095 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.052430 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | -0.051925 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | 0.059483 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.194791 Printed all double excitations greater than 0.045347 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8353 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.7180 % Double Excitation Contribution (+/-): 2.5045 % / 3.7775 % ||T1||/||T2|| : 3.8624 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 | 10 | | -0.665452 | | 3 2 | 1 1 | 5 | | 0.665452 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.071991 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.081684 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.051236 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.057669 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.071991 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.081684 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.051236 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.057669 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9598 Printed all single excitations greater than 0.193616 Printed all double excitations greater than 0.050128 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -106.2690819233664143 Iter. 1: Coupled cluster CCSD energy : -106.2489449823399639 Iter. 2: Coupled cluster CCSD energy : -106.2543393391013211 Iter. 3: Coupled cluster CCSD energy : -106.2559801848012597 Iter. 4: Coupled cluster CCSD energy : -106.2548504149950332 Iter. 5: Coupled cluster CCSD energy : -106.2538662963276295 Iter. 6: Coupled cluster CCSD energy : -106.2538017989069488 Iter. 7: Coupled cluster CCSD energy : -106.2537638166511869 Iter. 8: Coupled cluster CCSD energy : -106.2537859344600122 Iter. 9: Coupled cluster CCSD energy : -106.2538007918493577 Iter. 10: Coupled cluster CCSD energy : -106.2537937513510542 Iter. 11: Coupled cluster CCSD energy : -106.2537962720265767 Iter. 12: Coupled cluster CCSD energy : -106.2537963461741413 Iter. 13: Coupled cluster CCSD energy : -106.2537960800749630 Iter. 14: Coupled cluster CCSD energy : -106.2537957800474544 Iter. 15: Coupled cluster CCSD energy : -106.2537957141616545 Iter. 16: Coupled cluster CCSD energy : -106.2537956193780673 Iter. 17: Coupled cluster CCSD energy : -106.2537956324493251 Iter. 18: Coupled cluster CCSD energy : -106.2537956147116063 Iter. 19: Coupled cluster CCSD energy : -106.2537956092044880 CCSD energy converged to within 0.10D-07 is -106.253795609204 Final 2-norm of the CC vector function: 1.86952618D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0502443020 Total RSTAR energy: -106.2690819234 Total CCSD energy: -106.2537956092 +--------------------------------------------+ ! 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: 1334 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 0.1251118107 3.4044655494 2 0.2094469452 5.6993412973 3 0.2659453693 7.2367416227 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.128683798531753 @@ 1 2 -106.044348664008126 @@ 1 3 -105.987850239911197 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.4045 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.6262 % Double Excitation Contribution : 7.3738 % ||T1||/||T2|| : 3.5442 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.820583 | | 1 1 | 2 2 | 14 | | -0.257258 | | 1 1 | 3 2 | 15 | | -0.396269 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.102016 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.115494 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.105089 | | 1 1 1 1 | 4 1 2 2 | 16 13 | 133 | -0.060213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9669 Printed all single excitations greater than 0.192485 Printed all double excitations greater than 0.054309 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.6993 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.0913 % Double Excitation Contribution : 5.9087 % ||T1||/||T2|| : 3.9905 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.225181 | | 1 1 | 2 2 | 14 | | 0.904725 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.079647 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.099964 | | 1 1 1 1 | 4 2 2 2 | 16 14 | 134 | -0.056600 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.064320 | | 1 1 1 1 | 8 2 2 2 | 20 14 | 204 | 0.055524 | | 2 1 2 1 | 3 2 1 2 | 27 14 | 365 | 0.049216 | | 2 1 2 1 | 4 2 1 2 | 28 14 | 392 | 0.050246 | | 3 1 3 1 | 3 2 1 2 | 32 14 | 510 | 0.049216 | | 3 1 3 1 | 4 2 1 2 | 33 14 | 542 | 0.050246 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9518 Printed all single excitations greater than 0.194001 Printed all double excitations greater than 0.048615 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.2367 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.6528 % Double Excitation Contribution : 6.3472 % ||T1||/||T2|| : 3.8412 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.437108 | | 1 1 | 3 2 | 15 | | 0.855783 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.054049 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.080156 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.094824 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.057505 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.074151 | | 1 1 1 1 | 8 3 2 2 | 20 15 | 205 | 0.052893 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9764 Printed all single excitations greater than 0.193549 Printed all double excitations greater than 0.050387 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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 0.0964809874 2.6253812181 2 0.2004168363 5.4536195346 3 0.2622230006 7.1354508177 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.157314621768109 @@ 1 2 -106.053378772908090 @@ 1 3 -105.991572608615229 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6254 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5760 % Double Excitation Contribution (+/-): 0.3392 % / 1.0848 % ||T1||/||T2|| : 8.3202 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.819660 | | 1 1 | 2 2 | 14 | | -0.347554 | | 1 1 | 3 2 | 15 | | -0.423858 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.035069 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.026124 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.026124 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.198571 Printed all double excitations greater than 0.023866 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4536 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0811 % Double Excitation Contribution (+/-): 0.3425 % / 1.5763 % ||T1||/||T2|| : 7.1494 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.282616 | | 1 1 | 2 2 | 14 | | 0.895673 | | 1 1 | 3 2 | 15 | | -0.228533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.066379 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.036148 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.041091 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.198072 Printed all double excitations greater than 0.027705 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.1355 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9139 % Double Excitation Contribution (+/-): 0.3559 % / 1.7301 % ||T1||/||T2|| : 6.8511 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.480164 | | 1 1 | 3 2 | 15 | | 0.854419 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.032691 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.065861 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.041063 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.035216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9843 Printed all single excitations greater than 0.197903 Printed all double excitations greater than 0.028886 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.1946783782 5.2974681463 2 0.3044525368 8.2845749520 3 0.3674173948 9.9979358949 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.059117231016145 @@ 2 2 -105.949343072424696 @@ 2 3 -105.886378214419935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2139 % Double Excitation Contribution : 6.7861 % ||T1||/||T2|| : 3.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.895123 | | 2 1 | 2 2 | 7 | | -0.343953 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.052652 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.110541 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.099432 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.054699 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.072425 | | 1 1 2 1 | 12 8 1 1 | 22 8 | 190 | 0.054122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193095 Printed all double excitations greater than 0.052100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3332 % Double Excitation Contribution : 6.6668 % ||T1||/||T2|| : 3.7416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.350209 | | 2 1 | 2 2 | 7 | | 0.895573 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.111608 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.092991 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.065149 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.072989 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.062667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.193218 Printed all double excitations greater than 0.051640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8092 % Double Excitation Contribution : 6.1908 % ||T1||/||T2|| : 3.8927 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 | 11 | | 0.816072 | | 1 2 | 2 1 | 12 | | -0.343642 | | 1 2 | 3 1 | 13 | | -0.373138 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.065512 | | 2 1 1 1 | 2 4 2 2 | 7 16 | 367 | 0.054491 | | 2 1 1 1 | 3 4 2 2 | 8 16 | 368 | 0.050951 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.093993 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.070986 | | 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.053714 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.053442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193710 Printed all double excitations greater than 0.049763 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.1914811253 5.2104664685 2 0.2996804178 8.1547189895 3 0.3597859761 9.7902744280 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.062314483939375 @@ 2 2 -105.954115191384773 @@ 2 3 -105.894009633140172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9997 % Double Excitation Contribution (+/-): 0.3174 % / 1.6828 % ||T1||/||T2|| : 6.9995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.904916 | | 2 1 | 2 2 | 7 | | -0.380707 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.053191 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.048268 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.037289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.028286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0237 % Double Excitation Contribution (+/-): 0.3058 % / 1.6705 % ||T1||/||T2|| : 7.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.387060 | | 2 1 | 2 2 | 7 | | 0.906314 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.053776 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046202 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.037044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3705 % Double Excitation Contribution (+/-): 0.3137 % / 1.3159 % ||T1||/||T2|| : 7.7696 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 | 11 | | 0.814586 | | 1 2 | 2 1 | 12 | | -0.383188 | | 1 2 | 3 1 | 13 | | -0.387896 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | (-) 366 | -0.028347 | | 2 1 1 1 | 2 4 2 2 | 7 16 | (-) 367 | -0.025854 | | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.038408 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.031154 | | 1 1 2 1 | 10 3 1 2 | 20 15 | (-) 356 | 0.029065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025531 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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 0.1946783782 5.2974681463 2 0.3044525368 8.2845749520 3 0.3674173948 9.9979358949 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.059117231016145 @@ 3 2 -105.949343072424696 @@ 3 3 -105.886378214419935 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2975 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.2139 % Double Excitation Contribution : 6.7861 % ||T1||/||T2|| : 3.7062 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.895123 | | 3 1 | 2 2 | 7 | | -0.343953 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.052652 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.110541 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.099432 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.054699 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.072425 | | 1 1 3 1 | 10 8 1 1 | 22 8 | 190 | 0.054122 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.193095 Printed all double excitations greater than 0.052100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2846 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3332 % Double Excitation Contribution : 6.6668 % ||T1||/||T2|| : 3.7416 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.350209 | | 3 1 | 2 2 | 7 | | 0.895573 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.111608 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.092991 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.065149 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.072989 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.062667 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9794 Printed all single excitations greater than 0.193218 Printed all double excitations greater than 0.051640 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9979 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8092 % Double Excitation Contribution : 6.1908 % ||T1||/||T2|| : 3.8927 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 | 13 | | 0.816072 | | 1 3 | 2 1 | 14 | | -0.343642 | | 1 3 | 3 1 | 15 | | -0.373138 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.065512 | | 3 1 1 1 | 3 7 2 2 | 8 19 | 440 | 0.054491 | | 3 1 1 1 | 4 7 2 2 | 9 19 | 441 | 0.050951 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.093993 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.070986 | | 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.053714 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.053442 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9761 Printed all single excitations greater than 0.193710 Printed all double excitations greater than 0.049763 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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 0.1914811253 5.2104664685 2 0.2996804178 8.1547189895 3 0.3597859761 9.7902744280 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.062314483939375 @@ 3 2 -105.954115191384773 @@ 3 3 -105.894009633140186 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.2105 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9997 % Double Excitation Contribution (+/-): 0.3174 % / 1.6828 % ||T1||/||T2|| : 6.9995 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.904916 | | 3 1 | 2 2 | 7 | | -0.380707 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.053191 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.048268 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.037289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197990 Printed all double excitations greater than 0.028286 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1547 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0237 % Double Excitation Contribution (+/-): 0.3058 % / 1.6705 % ||T1||/||T2|| : 7.0427 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.387060 | | 3 1 | 2 2 | 7 | | 0.906314 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.053776 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.046202 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.037044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9887 Printed all single excitations greater than 0.198014 Printed all double excitations greater than 0.028116 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7903 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3705 % Double Excitation Contribution (+/-): 0.3137 % / 1.3159 % ||T1||/||T2|| : 7.7696 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 | 13 | | 0.814586 | | 1 3 | 2 1 | 14 | | -0.383188 | | 1 3 | 3 1 | 15 | | -0.387896 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 2 2 | 7 19 | (-) 439 | -0.028347 | | 3 1 1 1 | 3 7 2 2 | 8 19 | (-) 440 | -0.025854 | | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.038408 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.031154 | | 1 1 3 1 | 4 6 1 2 | 16 18 | (-) 424 | 0.029065 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9827 Printed all single excitations greater than 0.198364 Printed all double excitations greater than 0.025531 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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 0.4178322227 11.3697931465 2 0.4503483031 12.2546007042 3 0.4520374213 12.3005639490 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.835963386528320 @@ 4 2 -105.803447306093943 @@ 4 3 -105.801758187878889 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3698 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.3918 % Double Excitation Contribution : 6.6082 % ||T1||/||T2|| : 3.7594 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.965430 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 2 1 | 4 7 | 664 | 0.057114 | | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.056315 | | 4 1 1 1 | 2 8 1 1 | 2 8 | 676 | 0.054186 | | 4 1 1 1 | 1 8 2 1 | 3 8 | 677 | 0.056967 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.113507 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.099143 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.060138 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.074782 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.056315 | | 2 1 3 1 | 2 7 1 1 | 11 7 | 671 | 0.054186 | | 2 1 3 1 | 3 7 1 1 | 12 7 | 672 | 0.056967 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.193279 Printed all double excitations greater than 0.051413 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.2546 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.6653 % Double Excitation Contribution : 5.3347 % ||T1||/||T2|| : 4.2125 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 | 10 | | 0.641150 | | 2 3 | 2 1 | 11 | | -0.233282 | | 3 2 | 1 1 | 5 | | 0.641150 | | 3 2 | 2 1 | 6 | | -0.233282 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.059798 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.053461 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.059798 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.053461 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9715 Printed all single excitations greater than 0.194592 Printed all double excitations greater than 0.046194 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.3006 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8463 % Double Excitation Contribution : 5.1537 % ||T1||/||T2|| : 4.2899 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 | 10 | | -0.642425 | | 2 3 | 2 1 | 11 | | 0.232663 | | 3 2 | 1 1 | 5 | | 0.642425 | | 3 2 | 2 1 | 6 | | -0.232663 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.060019 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.053626 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.060019 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.053626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9730 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045404 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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 0.4186549500 11.3921806949 2 0.4463316723 12.1453026191 3 0.4514574840 12.2847830505 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.835140659240892 @@ 4 2 -105.807463936937523 @@ 4 3 -105.802338125244148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3922 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.9979 % Double Excitation Contribution (+/-): 0.3160 % / 1.6861 % ||T1||/||T2|| : 6.9963 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.988323 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 2 7 2 1 | 4 7 | (-) 664 | -0.028858 | | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.029533 | | 4 1 1 1 | 1 8 2 1 | 3 8 | (-) 677 | -0.029347 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.056775 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.049887 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.029799 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.038665 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.029533 | | 2 1 3 1 | 3 7 1 1 | 12 7 | (-) 672 | -0.029347 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9946 Printed all single excitations greater than 0.197988 Printed all double excitations greater than 0.028299 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.1453 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1300 % Double Excitation Contribution (+/-): 0.5761 % / 1.2939 % ||T1||/||T2|| : 7.2441 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 | 10 | | -0.639373 | | 2 3 | 2 1 | 11 | | 0.264214 | | 3 2 | 1 1 | 5 | | -0.639373 | | 3 2 | 2 1 | 6 | | 0.264214 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.030294 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.030294 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.198121 Printed all double excitations greater than 0.027349 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.2848 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0667 % Double Excitation Contribution (+/-): 0.5888 % / 1.3445 % ||T1||/||T2|| : 7.1222 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 | 10 | | -0.651496 | | 2 3 | 2 1 | 11 | | 0.240449 | | 3 2 | 1 1 | 5 | | 0.651496 | | 3 2 | 2 1 | 6 | | -0.240449 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.030733 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.030733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.198057 Printed all double excitations greater than 0.027808 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 34 Number of t2 amplitudes : 1300 Total number of amplitudes in ccsd : 1334 Iter. 1: Coupled cluster RSTAR energy : -106.2537956092044880 Iter. 1: Coupled cluster CC3 energy : -106.2621395929361796 Iter. 2: Coupled cluster CC3 energy : -106.2605451204206872 Iter. 3: Coupled cluster CC3 energy : -106.2610042457975226 Iter. 4: Coupled cluster CC3 energy : -106.2612469743043704 Iter. 5: Coupled cluster CC3 energy : -106.2613666347496064 Iter. 6: Coupled cluster CC3 energy : -106.2614141046182397 Iter. 7: Coupled cluster CC3 energy : -106.2614182242576817 Iter. 8: Coupled cluster CC3 energy : -106.2614225619137187 Iter. 9: Coupled cluster CC3 energy : -106.2614216559567666 Iter. 10: Coupled cluster CC3 energy : -106.2614225453325787 Iter. 11: Coupled cluster CC3 energy : -106.2614226870368270 Iter. 12: Coupled cluster CC3 energy : -106.2614227885427312 Iter. 13: Coupled cluster CC3 energy : -106.2614228762439978 Iter. 14: Coupled cluster CC3 energy : -106.2614229652669735 Iter. 15: Coupled cluster CC3 energy : -106.2614229980465126 Iter. 16: Coupled cluster CC3 energy : -106.2614230178284060 Iter. 17: Coupled cluster CC3 energy : -106.2614230153128148 CC3 energy converged to within 0.10D-07 is -106.261423015313 Final 2-norm of the CC vector function: 8.73455306D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -106.0502443020 Total RSTAR energy: -106.2537956092 Total CC3 energy: -106.2614230153 +--------------------------------------------+ ! 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: 1334 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= 0.265945 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1173551224 3.1933953233 2 0.2045607626 5.5663815058 3 0.2594231654 7.0592634267 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.144067892961061 @@ 1 2 -106.056862252696533 @@ 1 3 -106.001999849909708 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1934 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7224 % Double Excitation Contribution : 17.2776 % ||T1||/||T2|| : 2.1881 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.784747 | | 1 1 | 2 2 | 14 | | -0.217639 | | 1 1 | 3 2 | 15 | | -0.375891 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.193999 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.194134 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.189829 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.085739 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.181904 Printed all double excitations greater than 0.083133 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8027 % Double Excitation Contribution : 13.1973 % ||T1||/||T2|| : 2.5646 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.876568 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.161909 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.170910 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.085245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9116 Printed all single excitations greater than 0.186336 Printed all double excitations greater than 0.072656 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0593 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8292 % Double Excitation Contribution : 14.1708 % ||T1||/||T2|| : 2.4611 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.409270 | | 1 1 | 3 2 | 15 | | 0.823709 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.110213 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.079488 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.144140 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.161701 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.105251 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.098195 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.077958 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.077958 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9717 Printed all single excitations greater than 0.185288 Printed all double excitations greater than 0.075288 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= 0.259423 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.117435 3.195582 2 0.204618 5.567927 3 0.259490 7.061072 Converged root to diff. -0.000066 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.001933379626280 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7906 % Double Excitation Contribution : 17.2094 % ||T1||/||T2|| : 2.1933 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.785005 | | 1 1 | 2 2 | 14 | | -0.217916 | | 1 1 | 3 2 | 15 | | -0.376058 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.193449 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.193704 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.189373 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.085587 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9609 Printed all single excitations greater than 0.181979 Printed all double excitations greater than 0.082968 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5679 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.8506 % Double Excitation Contribution : 13.1494 % ||T1||/||T2|| : 2.5700 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.876773 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.161432 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.170538 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.085166 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9117 Printed all single excitations greater than 0.186387 Printed all double excitations greater than 0.072524 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0611 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8782 % Double Excitation Contribution : 14.1218 % ||T1||/||T2|| : 2.4660 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.409500 | | 1 1 | 3 2 | 15 | | 0.823889 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.109870 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.079275 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | -0.143815 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | 0.161371 | | 1 1 1 1 | 3 3 2 2 | 15 15 | 120 | 0.105033 | | 1 1 1 1 | 4 3 2 2 | 16 15 | 135 | -0.098102 | | 2 1 2 1 | 2 3 1 2 | 26 15 | 340 | 0.077814 | | 3 1 3 1 | 2 3 1 2 | 31 15 | 480 | 0.077814 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.185341 Printed all double excitations greater than 0.075158 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= 0.204618 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118081 3.213134 2 0.205075 5.580367 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= 0.205075 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118073 3.212938 2 0.205071 5.580268 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 -106.056351933826917 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2129 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.3303 % Double Excitation Contribution : 16.6697 % ||T1||/||T2|| : 2.2358 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.787079 | | 1 1 | 2 2 | 14 | | -0.220052 | | 1 1 | 3 2 | 15 | | -0.377251 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.189057 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.190287 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.185708 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.084316 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.182571 Printed all double excitations greater than 0.081657 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5803 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2342 % Double Excitation Contribution : 12.7658 % ||T1||/||T2|| : 2.6141 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 2 | 14 | | 0.878362 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | -0.157547 | | 1 1 1 1 | 2 2 2 2 | 14 14 | 105 | 0.167464 | | 1 1 1 1 | 6 2 2 2 | 18 14 | 167 | 0.084554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9119 Printed all single excitations greater than 0.186799 Printed all double excitations greater than 0.071458 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118073 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118972 3.237387 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.118972 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.118960 3.237067 Converged root to diff. 0.000012 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.142462973184834 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0725 % Double Excitation Contribution : 15.9275 % ||T1||/||T2|| : 2.2975 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.789748 | | 1 1 | 2 2 | 14 | | -0.222976 | | 1 1 | 3 2 | 15 | | -0.379228 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 2 2 | 13 13 | 91 | -0.182906 | | 1 1 1 1 | 2 1 2 2 | 14 13 | 104 | 0.185404 | | 1 1 1 1 | 3 1 2 2 | 15 13 | 118 | 0.180610 | | 1 1 1 1 | 3 2 2 2 | 15 14 | 119 | -0.082550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9615 Printed all single excitations greater than 0.183382 Printed all double excitations greater than 0.079819 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2634 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= 0.262223 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1018905593 2.7725831567 2 0.1992874779 5.4228881299 3 0.2574239343 7.0048615812 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -106.159532456005707 @@ 1 2 -106.062135537392294 @@ 1 3 -106.003999081009539 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7726 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4702 % Double Excitation Contribution (+/-): 0.5962 % / 1.9336 % ||T1||/||T2|| : 6.2072 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.823993 | | 1 1 | 2 2 | 14 | | -0.326635 | | 1 1 | 3 2 | 15 | | -0.419821 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.043235 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.053153 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.039196 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.039196 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197454 Printed all double excitations greater than 0.031811 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4229 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2972 % Double Excitation Contribution (+/-): 0.6998 % / 4.0030 % ||T1||/||T2|| : 4.5016 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.255314 | | 1 1 | 2 2 | 14 | | 0.900069 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.133967 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.069639 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.061359 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9497 Printed all single excitations greater than 0.195241 Printed all double excitations greater than 0.043372 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0049 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8458 % Double Excitation Contribution (+/-): 0.7817 % / 4.3724 % ||T1||/||T2|| : 4.2897 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.452988 | | 1 1 | 3 2 | 15 | | 0.853533 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.056117 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.131715 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.075278 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.048964 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194778 Printed all double excitations greater than 0.045406 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= 0.257424 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101897 2.772746 2 0.199319 5.423757 3 0.257469 7.006100 Converged root to diff. -0.000046 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -106.003953566360451 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7727 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4748 % Double Excitation Contribution (+/-): 0.5951 % / 1.9301 % ||T1||/||T2|| : 6.2129 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.823970 | | 1 1 | 2 2 | 14 | | -0.326723 | | 1 1 | 3 2 | 15 | | -0.419848 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.043135 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.053094 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.039151 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.039151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.197459 Printed all double excitations greater than 0.031782 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3118 % Double Excitation Contribution (+/-): 0.6979 % / 3.9903 % ||T1||/||T2|| : 4.5089 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.255438 | | 1 1 | 2 2 | 14 | | 0.900066 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.133671 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.069514 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.061289 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9496 Printed all single excitations greater than 0.195256 Printed all double excitations greater than 0.043304 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 7.0061 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.8613 % Double Excitation Contribution (+/-): 0.7795 % / 4.3591 % ||T1||/||T2|| : 4.2966 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.453129 | | 1 1 | 3 2 | 15 | | 0.853540 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.056031 | | 1 1 1 1 | 3 1 2 2 | 15 13 | (-) 118 | 0.131448 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | -0.075135 | | 1 1 1 1 | 4 3 2 2 | 16 15 | (-) 135 | -0.048920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9810 Printed all single excitations greater than 0.194794 Printed all double excitations greater than 0.045337 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= 0.199319 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101927 2.773577 2 0.199674 5.433403 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= 0.199674 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101930 2.773653 2 0.199677 5.433482 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 -106.061746226752931 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7737 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.5295 % Double Excitation Contribution (+/-): 0.5820 % / 1.8885 % ||T1||/||T2|| : 6.2831 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.823764 | | 1 1 | 2 2 | 14 | | -0.327727 | | 1 1 | 3 2 | 15 | | -0.420065 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.041997 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.052406 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.038597 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.038597 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9849 Printed all single excitations greater than 0.197514 Printed all double excitations greater than 0.031436 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.4335 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4798 % Double Excitation Contribution (+/-): 0.6774 % / 3.8428 % ||T1||/||T2|| : 4.5960 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.256898 | | 1 1 | 2 2 | 14 | | 0.899985 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.130191 | | 1 1 1 1 | 3 2 2 2 | 15 14 | (-) 119 | 0.067919 | | 1 1 1 1 | 4 2 2 2 | 16 14 | (-) 134 | -0.060545 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9493 Printed all single excitations greater than 0.195428 Printed all double excitations greater than 0.042521 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.101930 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.101992 2.775346 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -106.159430909073166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.7753 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6103 % Double Excitation Contribution (+/-): 0.5631 % / 1.8266 % ||T1||/||T2|| : 6.3911 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 2 | 13 | | 0.823480 | | 1 1 | 2 2 | 14 | | -0.329063 | | 1 1 | 3 2 | 15 | | -0.420485 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 2 2 | 14 13 | (-) 104 | 0.040342 | | 1 1 1 1 | 4 1 2 2 | 16 13 | (-) 133 | -0.051346 | | 2 1 2 1 | 2 1 1 2 | 26 13 | (-) 338 | 0.037774 | | 3 1 3 1 | 2 1 1 2 | 31 13 | (-) 478 | 0.037774 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9851 Printed all single excitations greater than 0.197596 Printed all double excitations greater than 0.030918 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.367417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1891684300 5.1475348278 2 0.3011612887 8.1950155371 3 0.3637986328 9.8994643721 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.072254585360270 @@ 2 2 -105.960261726571133 @@ 2 3 -105.897624382515360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4237 % Double Excitation Contribution : 16.5763 % ||T1||/||T2|| : 2.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.851032 | | 2 1 | 2 2 | 7 | | -0.317295 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.084772 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.082637 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.222369 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.176958 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.111833 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.100592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.182673 Printed all double excitations greater than 0.081428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2055 % Double Excitation Contribution : 14.7945 % ||T1||/||T2|| : 2.3999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.311554 | | 2 1 | 2 2 | 7 | | 0.865335 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.198793 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.152528 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.106782 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096403 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.088538 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.087582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.184614 Printed all double excitations greater than 0.076927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8207 % Double Excitation Contribution : 14.1793 % ||T1||/||T2|| : 2.4602 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 | 11 | | 0.796085 | | 1 2 | 2 1 | 12 | | -0.298579 | | 1 2 | 3 1 | 13 | | -0.353514 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.089932 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.193771 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.140422 | | 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.105923 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.078718 | | 1 1 2 1 | 3 6 1 2 | 13 18 | 421 | 0.077605 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.185279 Printed all double excitations greater than 0.075311 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= 0.363799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189209 5.148630 2 0.301190 8.195785 3 0.363825 9.900176 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.897598245316161 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4626 % Double Excitation Contribution : 16.5374 % ||T1||/||T2|| : 2.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.851214 | | 2 1 | 2 2 | 7 | | -0.317411 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.084667 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.082531 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.221984 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.176708 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.111659 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.100528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.182716 Printed all double excitations greater than 0.081332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2339 % Double Excitation Contribution : 14.7661 % ||T1||/||T2|| : 2.4026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.311721 | | 2 1 | 2 2 | 7 | | 0.865437 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.198553 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.152359 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.106692 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096352 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.088353 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.087516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.184644 Printed all double excitations greater than 0.076853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8521 % Double Excitation Contribution : 14.1479 % ||T1||/||T2|| : 2.4634 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 | 11 | | 0.796224 | | 1 2 | 2 1 | 12 | | -0.298622 | | 1 2 | 3 1 | 13 | | -0.353590 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 4 2 2 | 6 16 | 366 | 0.089870 | | 1 1 2 1 | 7 3 1 2 | 17 15 | 353 | -0.193427 | | 1 1 2 1 | 8 3 1 2 | 18 15 | 354 | 0.140184 | | 1 1 2 1 | 9 3 1 2 | 19 15 | 355 | 0.105760 | | 1 1 2 1 | 10 3 1 2 | 20 15 | 356 | -0.078650 | | 1 1 2 1 | 3 6 1 2 | 13 18 | 421 | 0.077518 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.185313 Printed all double excitations greater than 0.075227 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= 0.301190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189858 5.166311 2 0.301643 8.208133 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= 0.301643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189850 5.166078 2 0.301637 8.207974 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.959785518194010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0978 % Double Excitation Contribution : 15.9022 % ||T1||/||T2|| : 2.2997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.854141 | | 2 1 | 2 2 | 7 | | -0.319280 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.083023 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.080825 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.215597 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.172574 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.108470 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.099611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.183410 Printed all double excitations greater than 0.079755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6996 % Double Excitation Contribution : 14.3004 % ||T1||/||T2|| : 2.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.314383 | | 2 1 | 2 2 | 7 | | 0.867125 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.194471 | | 2 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.149604 | | 2 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.105042 | | 2 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095655 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.085244 | | 1 1 2 1 | 4 10 1 1 | 14 10 | 230 | 0.086502 | | 1 1 2 1 | 9 10 1 1 | 19 10 | 235 | 0.075656 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.185148 Printed all double excitations greater than 0.075632 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190831 5.192784 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190822 5.192523 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.070601318305847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0379 % Double Excitation Contribution : 14.9621 % ||T1||/||T2|| : 2.3840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.858440 | | 2 1 | 2 2 | 7 | | -0.321974 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.080478 | | 2 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.078200 | | 1 1 2 1 | 5 8 1 1 | 15 8 | 183 | -0.205977 | | 1 1 2 1 | 6 8 1 1 | 16 8 | 184 | 0.166269 | | 1 1 2 1 | 7 8 1 1 | 17 8 | 185 | 0.103680 | | 1 1 2 1 | 8 8 1 1 | 18 8 | 186 | -0.098085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.184432 Printed all double excitations greater than 0.077362 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.359786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1877241334 5.1082335200 2 0.2973391323 8.0910093691 3 0.3592847191 9.7766345312 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -106.073698881890977 @@ 2 2 -105.964083883033879 @@ 2 3 -105.902138296251223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7586 % Double Excitation Contribution (+/-): 0.6862 % / 4.5552 % ||T1||/||T2|| : 4.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.897576 | | 2 1 | 2 2 | 7 | | -0.358177 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.115677 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.092158 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.058350 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194688 Printed all double excitations greater than 0.045788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3344 % Double Excitation Contribution (+/-): 0.6244 % / 4.0413 % ||T1||/||T2|| : 4.5203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.352050 | | 2 1 | 2 2 | 7 | | 0.905188 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.101354 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.078967 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.052703 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049732 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.051432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5476 % Double Excitation Contribution (+/-): 0.8656 % / 3.5869 % ||T1||/||T2|| : 4.6325 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 | 11 | | 0.821445 | | 1 2 | 2 1 | 12 | | -0.342557 | | 1 2 | 3 1 | 13 | | -0.378032 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.098388 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.068445 | | 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.052786 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.047630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 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= 0.359285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187720 5.108119 2 0.297335 8.090908 3 0.359281 9.776529 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.902142178886123 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7586 % Double Excitation Contribution (+/-): 0.6862 % / 4.5552 % ||T1||/||T2|| : 4.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.897578 | | 2 1 | 2 2 | 7 | | -0.358174 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.115678 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.092158 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.058351 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.053312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194688 Printed all double excitations greater than 0.045788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3344 % Double Excitation Contribution (+/-): 0.6244 % / 4.0412 % ||T1||/||T2|| : 4.5203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.352043 | | 2 1 | 2 2 | 7 | | 0.905191 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.101354 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.078967 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.052703 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049732 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.051431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5476 % Double Excitation Contribution (+/-): 0.8656 % / 3.5869 % ||T1||/||T2|| : 4.6325 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 | 11 | | 0.821445 | | 1 2 | 2 1 | 12 | | -0.342557 | | 1 2 | 3 1 | 13 | | -0.378033 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 7 3 1 2 | 17 15 | (-) 353 | 0.098388 | | 1 1 2 1 | 8 3 1 2 | 18 15 | (-) 354 | -0.068445 | | 1 1 2 1 | 9 3 1 2 | 19 15 | (-) 355 | -0.052786 | | 4 1 3 1 | 1 7 1 2 | 23 19 | (+) 455 | 0.047630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 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= 0.297335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188286 5.123510 2 0.297764 8.102575 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= 0.297764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188289 5.123606 2 0.297767 8.102660 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 -105.963655745398270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9912 % Double Excitation Contribution (+/-): 0.6612 % / 4.3476 % ||T1||/||T2|| : 4.3548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.898167 | | 2 1 | 2 2 | 7 | | -0.359729 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.111805 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.089599 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.056518 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.052733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194927 Printed all double excitations greater than 0.044761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5015 % Double Excitation Contribution (+/-): 0.6047 % / 3.8938 % ||T1||/||T2|| : 4.6075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.354519 | | 2 1 | 2 2 | 7 | | 0.905162 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.099000 | | 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.077377 | | 2 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.051516 | | 2 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049326 | | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.049607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042419 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189107 5.145861 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189113 5.146034 Converged root to diff. -0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -106.072309723590394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3270 % Double Excitation Contribution (+/-): 0.6246 % / 4.0485 % ||T1||/||T2|| : 4.5166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 2 | 6 | | 0.898996 | | 2 1 | 2 2 | 7 | | -0.361951 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 5 8 1 1 | 15 8 | (-) 183 | 0.106102 | | 1 1 2 1 | 6 8 1 1 | 16 8 | (-) 184 | -0.085779 | | 1 1 2 1 | 7 8 1 1 | 17 8 | (-) 185 | -0.053802 | | 1 1 2 1 | 8 8 1 1 | 18 8 | (-) 186 | 0.051796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043234 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1176 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= 0.367417 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1891684300 5.1475348278 2 0.3011612887 8.1950155371 3 0.3637986328 9.8994643721 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.072254585360270 @@ 3 2 -105.960261726571147 @@ 3 3 -105.897624382515360 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1475 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4237 % Double Excitation Contribution : 16.5763 % ||T1||/||T2|| : 2.2434 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.851032 | | 3 1 | 2 2 | 7 | | -0.317295 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.082637 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.084772 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.222369 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.176958 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.111833 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.100592 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9707 Printed all single excitations greater than 0.182673 Printed all double excitations greater than 0.081428 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1950 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2055 % Double Excitation Contribution : 14.7945 % ||T1||/||T2|| : 2.3999 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.311554 | | 3 1 | 2 2 | 7 | | 0.865335 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.198793 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.152528 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.106782 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096403 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.088538 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.087582 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9720 Printed all single excitations greater than 0.184614 Printed all double excitations greater than 0.076927 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.8995 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8207 % Double Excitation Contribution : 14.1793 % ||T1||/||T2|| : 2.4602 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 | 13 | | 0.796085 | | 1 3 | 2 1 | 14 | | -0.298579 | | 1 3 | 3 1 | 15 | | -0.353514 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.089932 | | 3 1 1 1 | 4 9 2 2 | 9 21 | 489 | 0.077605 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.193771 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.140422 | | 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.105923 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.078718 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.185279 Printed all double excitations greater than 0.075311 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= 0.363799 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189209 5.148630 2 0.301190 8.195785 3 0.363825 9.900176 Converged root to diff. -0.000026 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.897598245316146 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.4626 % Double Excitation Contribution : 16.5374 % ||T1||/||T2|| : 2.2465 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.851214 | | 3 1 | 2 2 | 7 | | -0.317411 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.082531 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.084667 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.221984 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.176708 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.111659 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.100528 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9708 Printed all single excitations greater than 0.182716 Printed all double excitations greater than 0.081332 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1958 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.2339 % Double Excitation Contribution : 14.7661 % ||T1||/||T2|| : 2.4026 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.311721 | | 3 1 | 2 2 | 7 | | 0.865437 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.198553 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.152359 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.106692 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.096352 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.088353 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.087516 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9721 Printed all single excitations greater than 0.184644 Printed all double excitations greater than 0.076853 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.9002 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.8521 % Double Excitation Contribution : 14.1479 % ||T1||/||T2|| : 2.4634 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 | 13 | | 0.796224 | | 1 3 | 2 1 | 14 | | -0.298622 | | 1 3 | 3 1 | 15 | | -0.353590 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 2 7 2 2 | 7 19 | 439 | 0.089870 | | 3 1 1 1 | 4 9 2 2 | 9 21 | 489 | 0.077518 | | 1 1 3 1 | 1 6 1 2 | 13 18 | 421 | -0.193427 | | 1 1 3 1 | 2 6 1 2 | 14 18 | 422 | 0.140184 | | 1 1 3 1 | 3 6 1 2 | 15 18 | 423 | 0.105760 | | 1 1 3 1 | 4 6 1 2 | 16 18 | 424 | -0.078650 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9678 Printed all single excitations greater than 0.185313 Printed all double excitations greater than 0.075227 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= 0.301190 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189858 5.166311 2 0.301643 8.208133 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= 0.301643 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189850 5.166078 2 0.301637 8.207974 Converged root to diff. 0.000006 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.959785518194010 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1661 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0978 % Double Excitation Contribution : 15.9022 % ||T1||/||T2|| : 2.2997 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.854141 | | 3 1 | 2 2 | 7 | | -0.319280 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.080825 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.083023 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.215597 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.172574 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.108470 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.099611 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9710 Printed all single excitations greater than 0.183410 Printed all double excitations greater than 0.079755 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.2080 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6996 % Double Excitation Contribution : 14.3004 % ||T1||/||T2|| : 2.4480 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.314383 | | 3 1 | 2 2 | 7 | | 0.867125 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | 217 | -0.194471 | | 3 1 1 1 | 2 10 1 1 | 2 10 | 218 | 0.149604 | | 3 1 1 1 | 3 10 1 1 | 3 10 | 219 | 0.105042 | | 3 1 1 1 | 4 10 1 1 | 4 10 | 220 | -0.095655 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.085244 | | 1 1 3 1 | 2 10 1 1 | 14 10 | 230 | 0.075656 | | 1 1 3 1 | 7 10 1 1 | 19 10 | 235 | 0.086502 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9755 Printed all single excitations greater than 0.185148 Printed all double excitations greater than 0.075632 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189850 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190831 5.192784 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.190831 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.190822 5.192523 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.070601318305847 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1925 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.0379 % Double Excitation Contribution : 14.9621 % ||T1||/||T2|| : 2.3840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.858440 | | 3 1 | 2 2 | 7 | | -0.321974 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 4 9 1 1 | 4 9 | 196 | 0.078200 | | 3 1 1 1 | 4 9 2 1 | 9 9 | 201 | 0.080478 | | 1 1 3 1 | 3 8 1 1 | 15 8 | 183 | -0.205977 | | 1 1 3 1 | 4 8 1 1 | 16 8 | 184 | 0.166269 | | 1 1 3 1 | 5 8 1 1 | 17 8 | 185 | 0.103680 | | 1 1 3 1 | 6 8 1 1 | 18 8 | 186 | -0.098085 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.184432 Printed all double excitations greater than 0.077362 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2328 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= 0.359786 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1877241334 5.1082335200 2 0.2973391323 8.0910093691 3 0.3592847191 9.7766345312 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -106.073698881890977 @@ 3 2 -105.964083883033894 @@ 3 3 -105.902138296251223 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1082 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7586 % Double Excitation Contribution (+/-): 0.6862 % / 4.5552 % ||T1||/||T2|| : 4.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.897576 | | 3 1 | 2 2 | 7 | | -0.358177 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.115677 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.092158 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.058350 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194688 Printed all double excitations greater than 0.045788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0910 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3344 % Double Excitation Contribution (+/-): 0.6244 % / 4.0413 % ||T1||/||T2|| : 4.5203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.352050 | | 3 1 | 2 2 | 7 | | 0.905188 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.101354 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.078967 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.052703 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049732 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.051432 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7766 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5476 % Double Excitation Contribution (+/-): 0.8656 % / 3.5869 % ||T1||/||T2|| : 4.6325 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 | 13 | | 0.821445 | | 1 3 | 2 1 | 14 | | -0.342557 | | 1 3 | 3 1 | 15 | | -0.378032 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.098388 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.068445 | | 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.052786 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.047630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 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= 0.359285 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.187720 5.108119 2 0.297335 8.090908 3 0.359281 9.776529 Converged root to diff. 0.000004 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.902142178886109 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.7586 % Double Excitation Contribution (+/-): 0.6862 % / 4.5552 % ||T1||/||T2|| : 4.2519 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.897578 | | 3 1 | 2 2 | 7 | | -0.358174 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.115678 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.092158 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.058351 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.053312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9808 Printed all single excitations greater than 0.194688 Printed all double excitations greater than 0.045788 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0909 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3344 % Double Excitation Contribution (+/-): 0.6244 % / 4.0412 % ||T1||/||T2|| : 4.5203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.352043 | | 3 1 | 2 2 | 7 | | 0.905191 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.101354 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.078967 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.052703 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049732 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.051431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9837 Printed all single excitations greater than 0.195279 Printed all double excitations greater than 0.043200 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 9.7765 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5476 % Double Excitation Contribution (+/-): 0.8656 % / 3.5869 % ||T1||/||T2|| : 4.6325 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 | 13 | | 0.821445 | | 1 3 | 2 1 | 14 | | -0.342557 | | 1 3 | 3 1 | 15 | | -0.378033 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 6 1 2 | 13 18 | (-) 421 | 0.098388 | | 1 1 3 1 | 2 6 1 2 | 14 18 | (-) 422 | -0.068445 | | 1 1 3 1 | 3 6 1 2 | 15 18 | (-) 423 | -0.052786 | | 1 1 3 1 | 7 10 1 2 | 19 22 | (+) 523 | 0.047630 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9770 Printed all single excitations greater than 0.195497 Printed all double excitations greater than 0.042202 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= 0.297335 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188286 5.123510 2 0.297764 8.102575 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= 0.297764 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.188289 5.123606 2 0.297767 8.102660 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 -105.963655745398270 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1236 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.9912 % Double Excitation Contribution (+/-): 0.6612 % / 4.3476 % ||T1||/||T2|| : 4.3548 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.898167 | | 3 1 | 2 2 | 7 | | -0.359729 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.111805 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.089599 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.056518 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.052733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9811 Printed all single excitations greater than 0.194927 Printed all double excitations greater than 0.044761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.1027 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5015 % Double Excitation Contribution (+/-): 0.6047 % / 3.8938 % ||T1||/||T2|| : 4.6075 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.354519 | | 3 1 | 2 2 | 7 | | 0.905162 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 10 1 1 | 1 10 | (-) 217 | 0.099000 | | 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 218 | -0.077377 | | 3 1 1 1 | 3 10 1 1 | 3 10 | (-) 219 | -0.051516 | | 3 1 1 1 | 4 10 1 1 | 4 10 | (-) 220 | 0.049326 | | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.049607 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9840 Printed all single excitations greater than 0.195450 Printed all double excitations greater than 0.042419 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.188289 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189107 5.145861 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.189107 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.189113 5.146034 Converged root to diff. -0.000006 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -106.072309723590394 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.1460 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3270 % Double Excitation Contribution (+/-): 0.6246 % / 4.0485 % ||T1||/||T2|| : 4.5166 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 2 | 6 | | 0.898996 | | 3 1 | 2 2 | 7 | | -0.361951 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 3 8 1 1 | 15 8 | (-) 183 | 0.106102 | | 1 1 3 1 | 4 8 1 1 | 16 8 | (-) 184 | -0.085779 | | 1 1 3 1 | 5 8 1 1 | 17 8 | (-) 185 | -0.053802 | | 1 1 3 1 | 6 8 1 1 | 18 8 | (-) 186 | 0.051796 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9815 Printed all single excitations greater than 0.195271 Printed all double excitations greater than 0.043234 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 1066 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= 0.452037 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4159083284 11.3174413210 2 0.4371186977 11.8946048296 3 0.4388643885 11.9421074925 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.845514686883519 @@ 4 2 -105.824304317572668 @@ 4 3 -105.822558626776967 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3174 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.3773 % Double Excitation Contribution : 14.6227 % ||T1||/||T2|| : 2.4163 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.921476 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.083495 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.212218 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.166617 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.108117 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.103129 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.083495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9789 Printed all single excitations greater than 0.184800 Printed all double excitations greater than 0.076479 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9542 % Double Excitation Contribution : 18.0458 % ||T1||/||T2|| : 2.1311 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 | 10 | | 0.601585 | | 2 3 | 2 1 | 11 | | -0.199624 | | 3 2 | 1 1 | 5 | | 0.601585 | | 3 2 | 2 1 | 6 | | -0.199624 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.178380 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.128542 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.090550 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.178380 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.128542 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.090550 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9574 Printed all single excitations greater than 0.181057 Printed all double excitations greater than 0.084961 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9421 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0039 % Double Excitation Contribution : 17.9961 % ||T1||/||T2|| : 2.1347 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 | 10 | | -0.605045 | | 2 3 | 2 1 | 11 | | 0.198736 | | 3 2 | 1 1 | 5 | | 0.605045 | | 3 2 | 2 1 | 6 | | -0.198736 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.179715 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.129466 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.091266 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.179715 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.129466 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.091266 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9623 Printed all single excitations greater than 0.181112 Printed all double excitations greater than 0.084844 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= 0.438864 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415989 11.319639 2 0.437418 11.902760 3 0.439167 11.950355 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= 0.439167 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.415985 11.319537 2 0.437409 11.902511 3 0.439158 11.950106 Converged root to diff. 0.000009 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.822264675028549 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4756 % Double Excitation Contribution : 14.5244 % ||T1||/||T2|| : 2.4259 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.922063 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.083248 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.211187 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.165958 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.107649 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.102937 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.083248 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.184906 Printed all double excitations greater than 0.076222 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2418 % Double Excitation Contribution : 17.7582 % ||T1||/||T2|| : 2.1520 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 | 10 | | 0.602652 | | 2 3 | 2 1 | 11 | | -0.200267 | | 3 2 | 1 1 | 5 | | 0.602652 | | 3 2 | 2 1 | 6 | | -0.200267 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.176220 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.127339 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.089504 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.176220 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.127339 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.089504 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.181375 Printed all double excitations greater than 0.084281 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9501 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2972 % Double Excitation Contribution : 17.7028 % ||T1||/||T2|| : 2.1561 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 | 10 | | -0.606018 | | 2 3 | 2 1 | 11 | | 0.199333 | | 3 2 | 1 1 | 5 | | 0.606018 | | 3 2 | 2 1 | 6 | | -0.199333 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.177510 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.128233 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.090198 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | 0.177510 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | -0.128233 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | -0.090198 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9624 Printed all single excitations greater than 0.181436 Printed all double excitations greater than 0.084149 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= 0.437409 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416002 11.320003 2 0.437449 11.903598 Converged root to diff. -0.000040 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.823973826486380 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3200 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.4857 % Double Excitation Contribution : 14.5143 % ||T1||/||T2|| : 2.4269 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.922125 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.083216 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.211099 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.165897 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.107609 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.102910 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.083216 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.184917 Printed all double excitations greater than 0.076195 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.9036 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.2721 % Double Excitation Contribution : 17.7279 % ||T1||/||T2|| : 2.1543 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 | 10 | | 0.602760 | | 2 3 | 2 1 | 11 | | -0.200351 | | 3 2 | 1 1 | 5 | | 0.602760 | | 3 2 | 2 1 | 6 | | -0.200351 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | 725 | -0.175985 | | 2 1 3 1 | 1 11 1 1 | 10 11 | 726 | 0.127209 | | 2 1 3 1 | 2 11 1 1 | 11 11 | 727 | 0.089400 | | 2 1 3 1 | 2 11 1 2 | 11 23 | 895 | -0.175985 | | 2 1 3 1 | 3 11 1 2 | 12 23 | 896 | 0.127209 | | 2 1 3 1 | 4 11 1 2 | 13 23 | 897 | 0.089400 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9577 Printed all single excitations greater than 0.181408 Printed all double excitations greater than 0.084209 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416002 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416125 11.323324 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.416125 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.416123 11.323285 Converged root to diff. 0.000001 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.845299922377947 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3233 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 85.6404 % Double Excitation Contribution : 14.3596 % ||T1||/||T2|| : 2.4421 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.922959 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | 675 | 0.082820 | | 2 1 3 1 | 2 6 1 1 | 11 6 | 657 | -0.209419 | | 2 1 3 1 | 3 6 1 1 | 12 6 | 658 | 0.164809 | | 2 1 3 1 | 4 6 1 1 | 13 6 | 659 | 0.106865 | | 2 1 3 1 | 5 6 1 1 | 14 6 | 660 | -0.102598 | | 2 1 3 1 | 1 7 1 1 | 10 7 | 670 | 0.082820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9790 Printed all single excitations greater than 0.185084 Printed all double excitations greater than 0.075788 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 2118 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= 0.451457 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.4170729007 11.3491309441 2 0.4345713911 11.8252890890 3 0.4382773599 11.9261336316 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.844350114626806 @@ 4 2 -105.826851624243886 @@ 4 3 -105.823145655382461 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3491 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2208 % Double Excitation Contribution (+/-): 0.6863 % / 4.0929 % ||T1||/||T2|| : 4.4636 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.970416 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.044955 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.112117 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.088140 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.057288 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.053334 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.044955 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9860 Printed all single excitations greater than 0.195162 Printed all double excitations greater than 0.043723 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8253 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2885 % Double Excitation Contribution (+/-): 3.9174 % / 4.7941 % ||T1||/||T2|| : 3.2371 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 | 10 | | -0.622501 | | 2 3 | 2 1 | 11 | | 0.229363 | | 3 2 | 1 1 | 5 | | -0.622501 | | 3 2 | 2 1 | 6 | | 0.229363 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.093753 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.091485 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.065872 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.065995 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.093753 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.091485 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.065872 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.065995 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.191090 Printed all double excitations greater than 0.059030 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.9179 % Double Excitation Contribution (+/-): 4.1306 % / 4.9515 % ||T1||/||T2|| : 3.1640 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 | 10 | | -0.635445 | | 2 3 | 2 1 | 11 | | 0.213471 | | 3 2 | 1 1 | 5 | | 0.635445 | | 3 2 | 2 1 | 6 | | -0.213471 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.096808 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.093993 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.068041 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.067803 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.096808 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.093993 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.068041 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.067803 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9765 Printed all single excitations greater than 0.190702 Printed all double excitations greater than 0.060273 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= 0.438277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417157 11.351407 2 0.434855 11.832993 3 0.438587 11.934556 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= 0.438587 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417159 11.351475 2 0.434855 11.833017 3 0.438588 11.934575 Converged root to diff. -0.000001 for root 3 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.822835430622717 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3515 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2599 % Double Excitation Contribution (+/-): 0.6792 % / 4.0609 % ||T1||/||T2|| : 4.4829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.970750 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.044802 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.111529 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.087756 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.057031 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.053214 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.044802 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195202 Printed all double excitations greater than 0.043543 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8330 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.4617 % Double Excitation Contribution (+/-): 3.8250 % / 4.7132 % ||T1||/||T2|| : 3.2729 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 | 10 | | -0.623275 | | 2 3 | 2 1 | 11 | | 0.229950 | | 3 2 | 1 1 | 5 | | -0.623275 | | 3 2 | 2 1 | 6 | | 0.229950 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.092369 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.090378 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.065106 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.065376 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.092369 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.090378 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.065106 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.065376 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9660 Printed all single excitations greater than 0.191271 Printed all double excitations greater than 0.058441 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.9346 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1051 % Double Excitation Contribution (+/-): 4.0284 % / 4.8665 % ||T1||/||T2|| : 3.2004 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 | 10 | | -0.636001 | | 2 3 | 2 1 | 11 | | 0.213886 | | 3 2 | 1 1 | 5 | | 0.636001 | | 3 2 | 2 1 | 6 | | -0.213886 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | -0.095323 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | 0.092806 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | 0.067209 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | -0.067128 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.095323 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.092806 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.067209 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.067128 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.190898 Printed all double excitations greater than 0.059649 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= 0.434855 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417191 11.352345 2 0.434916 11.834661 Converged root to diff. -0.000060 for root 2 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.826507214512276 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3523 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2695 % Double Excitation Contribution (+/-): 0.6775 % / 4.0529 % ||T1||/||T2|| : 4.4877 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.970829 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.044772 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.111383 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.087659 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.056959 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.053190 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.044772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9862 Printed all single excitations greater than 0.195212 Printed all double excitations greater than 0.043499 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.8347 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.5064 % Double Excitation Contribution (+/-): 3.8009 % / 4.6927 % ||T1||/||T2|| : 3.2823 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 | 10 | | -0.623426 | | 2 3 | 2 1 | 11 | | 0.230191 | | 3 2 | 1 1 | 5 | | -0.623426 | | 3 2 | 2 1 | 6 | | 0.230191 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 5 11 1 1 | 9 11 | (+) 725 | 0.091995 | | 3 1 2 1 | 5 11 1 1 | 9 11 | (-) 725 | -0.090081 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (+) 726 | -0.064897 | | 2 1 3 1 | 1 11 1 1 | 10 11 | (-) 726 | 0.065210 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (+) 895 | 0.091995 | | 2 1 3 1 | 2 11 1 2 | 11 23 | (-) 895 | -0.090081 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (+) 896 | -0.064897 | | 2 1 3 1 | 3 11 1 2 | 12 23 | (-) 896 | 0.065210 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9661 Printed all single excitations greater than 0.191318 Printed all double excitations greater than 0.058288 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.417191 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.417281 11.354782 Converged root to diff. -0.000090 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.844142428871422 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 11.3548 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3192 % Double Excitation Contribution (+/-): 0.6704 % / 4.0103 % ||T1||/||T2|| : 4.5127 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 2 | 3 | | 0.971085 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 8 1 1 | 1 8 | (-) 675 | -0.044588 | | 2 1 3 1 | 2 6 1 1 | 11 6 | (-) 657 | 0.110523 | | 2 1 3 1 | 3 6 1 1 | 12 6 | (-) 658 | -0.087093 | | 2 1 3 1 | 4 6 1 1 | 13 6 | (-) 659 | -0.056544 | | 2 1 3 1 | 5 6 1 1 | 14 6 | (-) 660 | 0.053088 | | 2 1 3 1 | 1 7 1 1 | 10 7 | (-) 670 | -0.044588 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9863 Printed all single excitations greater than 0.195263 Printed all double excitations greater than 0.043270 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -106.0502443020 Total MP2 energy: -106.2540375346 Total CC2 energy: -106.2690819234 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0956935 | 2.60395 | 21002.291 | 84.70 | | ^1A1 | 2 | 0.1707261 | 4.64569 | 37470.050 | 87.00 | | ^1A1 | 3 | 0.2202569 | 5.99349 | 48340.798 | 84.70 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0883112 | 2.40307 | 19382.058 | 97.75 | | ^3A1 | 2 | 0.1691413 | 4.60257 | 37122.223 | 95.58 | | ^3A1 | 3 | 0.2204900 | 5.99984 | 48391.960 | 94.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1559940 | 4.24481 | 34236.730 | 83.49 | | ^1B1 | 2 | 0.2778308 | 7.56016 | 60976.807 | 86.01 | | ^1B1 | 3 | 0.3411510 | 9.28319 | 74873.993 | 86.92 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1570944 | 4.27476 | 34478.246 | 95.08 | | ^3B1 | 2 | 0.2756409 | 7.50057 | 60496.193 | 95.93 | | ^3B1 | 3 | 0.3387792 | 9.21865 | 74353.438 | 96.22 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1559940 | 4.24481 | 34236.730 | 83.49 | | ^1B2 | 2 | 0.2778308 | 7.56016 | 60976.807 | 86.01 | | ^1B2 | 3 | 0.3411510 | 9.28319 | 74873.993 | 86.92 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1570944 | 4.27476 | 34478.246 | 95.08 | | ^3B2 | 2 | 0.2756409 | 7.50057 | 60496.193 | 95.93 | | ^3B2 | 3 | 0.3387792 | 9.21865 | 74353.438 | 96.22 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3938537 | 10.71730 | 86440.892 | 86.84 | | ^1A2 | 2 | 0.3968637 | 10.79921 | 87101.507 | 85.93 | | ^1A2 | 3 | 0.3982222 | 10.83618 | 87399.679 | 86.05 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3946296 | 10.73842 | 86611.175 | 94.61 | | ^3A2 | 2 | 0.3968222 | 10.79808 | 87092.408 | 94.86 | | ^3A2 | 3 | 0.3981902 | 10.83531 | 87392.653 | 93.72 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1733884431 2 ^1A1 -106.0983558107 3 ^1A1 -106.0488250403 1 ^3A1 -106.1807707690 2 ^3A1 -106.0999406275 3 ^3A1 -106.0485919271 1 ^1B1 -106.1130879031 2 ^1B1 -105.9912511456 3 ^1B1 -105.9279309068 1 ^3B1 -106.1119874739 2 ^3B1 -105.9934409827 3 ^3B1 -105.9303027297 1 ^1B2 -106.1130879031 2 ^1B2 -105.9912511456 3 ^1B2 -105.9279309068 1 ^3B2 -106.1119874739 2 ^3B2 -105.9934409827 3 ^3B2 -105.9303027297 1 ^1A2 -105.8752282362 2 ^1A2 -105.8722182525 3 ^1A2 -105.8708596813 1 ^3A2 -105.8744523698 2 ^3A2 -105.8722597087 3 ^3A2 -105.8708916940 Total SCF energy: -106.0502443020 Total RSTAR energy: -106.2690819234 Total CCSD energy: -106.2537956092 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1251118 | 3.40447 | 27458.868 | 92.63 | | ^1A1 | 2 | 0.2094469 | 5.69934 | 45968.291 | 94.09 | | ^1A1 | 3 | 0.2659454 | 7.23674 | 58368.261 | 93.65 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0964810 | 2.62538 | 21175.129 | 98.58 | | ^3A1 | 2 | 0.2004168 | 5.45362 | 43986.411 | 98.08 | | ^3A1 | 3 | 0.2622230 | 7.13545 | 57551.296 | 97.91 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1946784 | 5.29747 | 42726.965 | 93.21 | | ^1B1 | 2 | 0.3044525 | 8.28457 | 66819.608 | 93.33 | | ^1B1 | 3 | 0.3674174 | 9.99794 | 80638.797 | 93.81 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1914811 | 5.21047 | 42025.249 | 98.00 | | ^3B1 | 2 | 0.2996804 | 8.15472 | 65772.249 | 98.02 | | ^3B1 | 3 | 0.3597860 | 9.79027 | 78963.894 | 98.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1946784 | 5.29747 | 42726.965 | 93.21 | | ^1B2 | 2 | 0.3044525 | 8.28457 | 66819.608 | 93.33 | | ^1B2 | 3 | 0.3674174 | 9.99794 | 80638.797 | 93.81 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1914811 | 5.21047 | 42025.249 | 98.00 | | ^3B2 | 2 | 0.2996804 | 8.15472 | 65772.249 | 98.02 | | ^3B2 | 3 | 0.3597860 | 9.79027 | 78963.894 | 98.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4178322 | 11.36979 | 91703.572 | 93.39 | | ^1A2 | 2 | 0.4503483 | 12.25460 | 98840.027 | 94.67 | | ^1A2 | 3 | 0.4520374 | 12.30056 | 99210.745 | 94.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4186549 | 11.39218 | 91884.140 | 98.00 | | ^3A2 | 2 | 0.4463317 | 12.14530 | 97958.478 | 98.13 | | ^3A2 | 3 | 0.4514575 | 12.28478 | 99083.464 | 98.07 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1286837985 2 ^1A1 -106.0443486640 3 ^1A1 -105.9878502399 1 ^3A1 -106.1573146218 2 ^3A1 -106.0533787729 3 ^3A1 -105.9915726086 1 ^1B1 -106.0591172310 2 ^1B1 -105.9493430724 3 ^1B1 -105.8863782144 1 ^3B1 -106.0623144839 2 ^3B1 -105.9541151914 3 ^3B1 -105.8940096331 1 ^1B2 -106.0591172310 2 ^1B2 -105.9493430724 3 ^1B2 -105.8863782144 1 ^3B2 -106.0623144839 2 ^3B2 -105.9541151914 3 ^3B2 -105.8940096331 1 ^1A2 -105.8359633865 2 ^1A2 -105.8034473061 3 ^1A2 -105.8017581879 1 ^3A2 -105.8351406592 2 ^3A2 -105.8074639369 3 ^3A2 -105.8023381252 Total SCF energy: -106.0502443020 Total RSTAR energy: -106.2537956092 Total CC3 energy: -106.2614230153 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1189600 | 3.23707 | 26108.711 | 84.07 | | ^1A1 | 2 | 0.2050711 | 5.58027 | 45007.900 | 87.23 | | ^1A1 | 3 | 0.2594896 | 7.06107 | 56951.392 | 85.88 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1019921 | 2.77535 | 22384.680 | 97.61 | | ^3A1 | 2 | 0.1996768 | 5.43348 | 43823.989 | 95.48 | | ^3A1 | 3 | 0.2574694 | 7.00610 | 56508.012 | 94.86 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1908217 | 5.19252 | 41880.521 | 85.04 | | ^1B1 | 2 | 0.3016375 | 8.20797 | 66201.778 | 85.70 | | ^1B1 | 3 | 0.3638248 | 9.90018 | 79850.307 | 85.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1891133 | 5.14603 | 41505.570 | 95.33 | | ^3B1 | 2 | 0.2977673 | 8.10266 | 65352.361 | 95.50 | | ^3B1 | 3 | 0.3592808 | 9.77653 | 78853.028 | 95.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1908217 | 5.19252 | 41880.521 | 85.04 | | ^1B2 | 2 | 0.3016375 | 8.20797 | 66201.778 | 85.70 | | ^1B2 | 3 | 0.3638248 | 9.90018 | 79850.307 | 85.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1891133 | 5.14603 | 41505.570 | 95.33 | | ^3B2 | 2 | 0.2977673 | 8.10266 | 65352.361 | 95.50 | | ^3B2 | 3 | 0.3592808 | 9.77653 | 78853.028 | 95.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.4161231 | 11.32329 | 91328.462 | 85.64 | | ^1A2 | 2 | 0.4374492 | 11.90360 | 96008.999 | 82.27 | | ^1A2 | 3 | 0.4391583 | 11.95011 | 96384.114 | 82.30 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.4172806 | 11.35478 | 91582.502 | 95.32 | | ^3A2 | 2 | 0.4349158 | 11.83466 | 95452.984 | 91.51 | | ^3A2 | 3 | 0.4385876 | 11.93458 | 96258.848 | 91.11 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -106.1424629732 2 ^1A1 -106.0563519338 3 ^1A1 -106.0019333796 1 ^3A1 -106.1594309091 2 ^3A1 -106.0617462268 3 ^3A1 -106.0039535664 1 ^1B1 -106.0706013183 2 ^1B1 -105.9597855182 3 ^1B1 -105.8975982453 1 ^3B1 -106.0723097236 2 ^3B1 -105.9636557454 3 ^3B1 -105.9021421789 1 ^1B2 -106.0706013183 2 ^1B2 -105.9597855182 3 ^1B2 -105.8975982453 1 ^3B2 -106.0723097236 2 ^3B2 -105.9636557454 3 ^3B2 -105.9021421789 1 ^1A2 -105.8452999224 2 ^1A2 -105.8239738265 3 ^1A2 -105.8222646750 1 ^3A2 -105.8441424289 2 ^3A2 -105.8265072145 3 ^3A2 -105.8228354306 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 697.008 116.302 Date and time (Linux) : Wed Oct 9 16:46:24 2019 Host name : nazare076.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 11 minutes 37 seconds Total wall time used in DALTON: 1 minute 56 seconds Date and time (Linux) : Wed Oct 9 16:46:24 2019 Host name : nazare076.cluster