************************************************************************ *************** 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 16:36:52 2019 Host name : nazare066.cluster * Work memory size : 6400000000 = 47.684 gigabytes. * Directories for basis set searches: 1) /home/CEISAM/jacquemin-d/TITOU/LIF/DZ 2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis Compilation information ----------------------- Who compiled | blondel-a Host | jaws.cluster System | Linux-3.10.0-862.9.1.el7.x86_64 CMake generator | Unix Makefiles Processor | x86_64 64-bit integers | ON MPI | OFF Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/ifort Fortran compiler version | ifort (IFORT) 18.0.3 20180410 C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icc C compiler version | icc (ICC) 18.0.3 20180410 C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi | ne-dependant/soft/intel/2018.3.022/compilers_and_l | ibraries_2018.3.222/linux/bin/intel64/icpc C++ compiler version | icpc (ICC) 18.0.3 20180410 Static linking | ON Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083 Git branch | master Configuration time | 2018-07-26 15:11:23.544354 Content of the .dal input file ---------------------------------- **DALTON INPUT .RUN WAVE FUNCTIONS **INTEGRALS .DIPLEN .DEROVL .DERHAM **WAVE FUNCTIONS .CC *CC INP .CC2 .CCSD .CC3 *CCEXCI .NCCEXCI 3 3 3 3 3 3 3 3 **END OF DALTON INPUT Content of the .mol file ---------------------------- BASIS cc-pVDZ CO/Scan Dalton Run w/o symmetry AtomTypes=2 Charge=0 Cartesian Charge=3.0 Atoms=1 Li 0.0000000 0.0000000000 0.000 Charge=9.0 Atoms=1 F 0.00000000 0.0000000000 1.500 ******************************************************************* *********** 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 0.40454534 Isotope 1 3 : 0.00000000 0.00000000 -1.09545466 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 -1.0954546611 F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4045453389 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 : 0.793766 0.000000 Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr) between atoms 2 and 1, "F " and "Li ". Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 3.228329 0.000000 1.000000 0.000000 IC 3.228329 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 156545.06 MHz ( 5.221781 cm-1) @ Nuclear repulsion energy : 18.000000000000 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 0.35454407 0.90116107 3.00594978 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: 0.08 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 -26.385978 -2.930256 -1.359953 -0.528216 -0.179379 -0.105418 Huckel EWMO eigenvalues for symmetry : 2 -0.745388 -0.114612 Huckel EWMO eigenvalues for symmetry : 3 -0.745388 -0.114612 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Wed Oct 9 16:36:52 2019 Host name : nazare066.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 12 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 30 | 16 6 6 2 @ Number of basis functions 30 | 16 6 6 2 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 6 | 4 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 12 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) @ 1 -105.527550573 1.94D+00 -1.06D+02 4 1 1 0 Virial theorem: -V/T = 1.933206 @ MULPOP Li 0.53; F -0.53; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -105.707148641 4.93D-01 -1.80D-01 4 1 1 0 Virial theorem: -V/T = 1.951530 @ MULPOP Li 0.52; F -0.52; 2 Level shift: doubly occupied orbital energies shifted by -1.00D-01 ----------------------------------------------------------------------------- @ 3 -105.742270699 2.38D-01 -3.51D-02 4 1 1 0 Virial theorem: -V/T = 1.948381 @ MULPOP Li 0.54; F -0.54; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -105.757783046 1.61D-01 -1.55D-02 4 1 1 0 Virial theorem: -V/T = 1.953673 @ MULPOP Li 0.48; F -0.48; 4 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 5 -105.765056847 8.39D-02 -7.27D-03 4 1 1 0 Virial theorem: -V/T = 1.953794 @ MULPOP Li 0.46; F -0.46; 5 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 6 -105.768543877 3.35D-02 -3.49D-03 4 1 1 0 Virial theorem: -V/T = 1.954679 @ MULPOP Li 0.43; F -0.43; 6 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 7 -105.769039514 1.10D-02 -4.96D-04 4 1 1 0 Virial theorem: -V/T = 1.954934 @ MULPOP Li 0.42; F -0.42; 7 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 8 -105.769088770 3.29D-03 -4.93D-05 4 1 1 0 Virial theorem: -V/T = 1.955055 @ MULPOP Li 0.42; F -0.42; ----------------------------------------------------------------------------- @ 9 -105.769090066 8.42D-04 -1.30D-06 4 1 1 0 Virial theorem: -V/T = 1.955010 @ MULPOP Li 0.42; F -0.42; ----------------------------------------------------------------------------- @ 10 -105.769090123 2.72D-04 -5.72D-08 4 1 1 0 Virial theorem: -V/T = 1.955035 @ MULPOP Li 0.42; F -0.42; ----------------------------------------------------------------------------- @ 11 -105.769090133 3.50D-05 -1.06D-08 4 1 1 0 Virial theorem: -V/T = 1.955029 @ MULPOP Li 0.42; F -0.42; ----------------------------------------------------------------------------- @ 12 -105.769090133 7.11D-06 -1.09D-10 4 1 1 0 Virial theorem: -V/T = 1.955029 @ MULPOP Li 0.42; F -0.42; ----------------------------------------------------------------------------- @ 13 -105.769090133 3.70D-07 -3.20D-12 4 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -105.769090133426 3.70D-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 -26.17543680 -2.78948138 -1.36047352 -0.33340287 0.02645522 0.07602118 0.15561867 0.35656678 0.37182703 0.45046805 0.76852601 1.98493189 2.51612199 3.96056910 4.52274002 8.13423760 2 B1 -0.69009285 0.05239813 0.25150864 0.41574357 1.74894626 3.83220084 3 B2 -0.69009285 0.05239813 0.25150864 0.41574357 1.74894626 3.83220084 4 A2 0.37182703 3.96056910 E(LUMO) : 0.02645522 au (symmetry 1) - E(HOMO) : -0.33340287 au (symmetry 1) ------------------------------------------ gap : 0.35985809 au --- Writing SIRIFC interface file CPU and wall time for SCF : 0.037 0.010 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -105.769090133426 @ Nuclear repulsion: 18.000000000000 @ Electronic energy: -123.769090133426 @ Final gradient norm: 0.000000370298 Date and time (Linux) : Wed Oct 9 16:36:52 2019 Host name : nazare066.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 -0.8629 0.4633 -0.6920 0.2023 -0.2900 0.0152 2 Li :s -0.0022 0.0150 0.0412 -0.4872 0.0283 -0.3991 0.6943 3 Li :s 0.0002 0.0075 0.0171 -0.2073 -0.8973 0.9366 -1.3439 4 Li :pz -0.0005 -0.0088 -0.0719 0.3065 -0.0585 -0.1472 -0.6932 5 Li :pz 0.0001 0.0059 0.0252 -0.1894 0.6566 0.8492 0.4705 6 Li :dxx 0.0004 -0.0052 -0.0202 0.1264 0.0189 0.0372 0.2457 7 Li :dyy 0.0004 -0.0052 -0.0202 0.1264 0.0189 0.0372 0.2457 8 Li :dzz 0.0003 -0.0025 -0.0178 0.0445 0.0500 -0.0938 0.2022 9 F :s -1.0011 0.0034 -0.0048 0.0459 -0.0148 0.0065 -0.0142 10 F :s -0.0082 -0.3253 -0.9509 0.3352 -0.0492 -0.0208 -0.0527 11 F :s 0.0043 0.1378 -0.0117 -0.1669 0.1366 -0.0261 0.2803 12 F :pz 0.0012 0.2209 -0.1151 -1.0604 0.2170 -0.2489 -0.1429 13 F :pz -0.0008 -0.1076 0.0053 0.0834 -0.0401 0.0651 -0.1630 14 F :dxx 0.0011 0.0021 -0.0087 0.0161 -0.0078 0.0051 -0.0000 15 F :dyy 0.0011 0.0021 -0.0087 0.0161 -0.0078 0.0051 -0.0000 16 F :dzz 0.0008 -0.0181 -0.0029 0.0149 0.0018 -0.0008 -0.0042 Orbital 8 9 10 11 12 13 14 1 Li :s 0.5393 0.0000 0.2487 1.5706 0.9071 -2.2486 -0.0000 2 Li :s 0.7489 0.0000 0.6468 5.0992 1.9605 -4.9665 -0.0000 3 Li :s -0.6453 -0.0000 -0.5216 0.1172 0.0459 0.4644 0.0000 4 Li :pz 1.0486 -0.0000 1.1353 0.6360 -0.6514 -0.7657 -0.0000 5 Li :pz -0.5547 0.0000 -0.4061 -0.2503 0.1469 0.2935 0.0000 6 Li :dxx 0.2060 -0.4994 -0.1977 -1.3153 -0.3987 0.9335 0.0441 7 Li :dyy 0.2060 0.4994 -0.1977 -1.3153 -0.3987 0.9335 -0.0441 8 Li :dzz -0.2399 -0.0000 0.7374 -1.1367 -0.8544 0.9265 0.0000 9 F :s -0.0242 0.0000 0.0441 -0.0066 -0.2322 -0.7182 0.0000 10 F :s -0.3392 0.0000 -0.0734 -0.1785 -1.0430 -2.7901 0.0000 11 F :s -0.2148 0.0000 -0.9610 -0.7777 1.3895 4.9573 0.0000 12 F :pz 0.2785 0.0000 -0.2082 0.1459 -1.2389 0.3611 0.0000 13 F :pz -0.0559 0.0000 -0.3468 -0.0938 2.2175 -1.0816 -0.0000 14 F :dxx -0.0060 -0.0072 0.0131 0.0019 -0.0784 -0.0767 -0.5013 15 F :dyy -0.0060 0.0072 0.0131 0.0019 -0.0784 -0.0767 0.5013 16 F :dzz -0.0076 -0.0000 0.0158 -0.0101 -0.0003 -0.2600 -0.0000 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :px -0.1162 0.1611 1.3332 0.7542 -0.7672 0.1303 2 Li :px 0.0334 -1.0892 -0.7140 -0.2985 0.2621 -0.0706 3 Li :dxz 0.0000 0.0657 -0.2616 1.1300 -0.4309 -0.0218 4 F :px -0.9229 0.0824 -0.2531 -0.2280 -1.4064 0.0847 5 F :px -0.0425 -0.0340 -0.1863 -0.4843 2.1876 -0.1004 6 F :dxz 0.0346 -0.0015 0.0038 0.0193 0.0171 1.0028 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 1 Li :py -0.1162 0.1611 1.3332 0.7542 -0.7672 0.1303 2 Li :py 0.0334 -1.0892 -0.7140 -0.2985 0.2621 -0.0706 3 Li :dyz 0.0000 0.0657 -0.2616 1.1300 -0.4309 -0.0218 4 F :py -0.9229 0.0824 -0.2531 -0.2280 -1.4064 0.0847 5 F :py -0.0425 -0.0340 -0.1863 -0.4843 2.1876 -0.1004 6 F :dyz 0.0346 -0.0015 0.0038 0.0193 0.0171 1.0028 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 1 Li :dxy -0.9988 -0.0882 2 F :dxy -0.0143 1.0026 Total CPU time used in SIRIUS : 0.07 seconds Total wall time used in SIRIUS : 0.02 seconds Date and time (Linux) : Wed Oct 9 16:36:52 2019 Host name : nazare066.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". NOTE: 1 warnings have been issued. Check output, result, and error files for "WARNING". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster MP2 energy : -106.0088390592072471 Iter. 1: Coupled cluster CC2 energy : -106.0060514629252424 Iter. 2: Coupled cluster CC2 energy : -106.0200800480122894 Iter. 3: Coupled cluster CC2 energy : -106.0296946408148955 Iter. 4: Coupled cluster CC2 energy : -106.0339939265807629 Iter. 5: Coupled cluster CC2 energy : -106.0334739018176862 Iter. 6: Coupled cluster CC2 energy : -106.0351211085000358 Iter. 7: Coupled cluster CC2 energy : -106.0365411743142658 Iter. 8: Coupled cluster CC2 energy : -106.0358428472172108 Iter. 9: Coupled cluster CC2 energy : -106.0358878202161179 Iter. 10: Coupled cluster CC2 energy : -106.0358332245129986 Iter. 11: Coupled cluster CC2 energy : -106.0358446469502525 Iter. 12: Coupled cluster CC2 energy : -106.0358255634128142 Iter. 13: Coupled cluster CC2 energy : -106.0358302765491061 Iter. 14: Coupled cluster CC2 energy : -106.0358305406114141 Iter. 15: Coupled cluster CC2 energy : -106.0358307181052595 Iter. 16: Coupled cluster CC2 energy : -106.0358333895401159 Iter. 17: Coupled cluster CC2 energy : -106.0358338838788086 Iter. 18: Coupled cluster CC2 energy : -106.0358340382867084 Iter. 19: Coupled cluster CC2 energy : -106.0358343307240574 Iter. 20: Coupled cluster CC2 energy : -106.0358344343817123 Iter. 21: Coupled cluster CC2 energy : -106.0358344438210167 CC2 energy converged to within 0.10D-07 is -106.035834443821 Final 2-norm of the CC vector function: 4.51297038D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7690901334 Total MP2 energy: -106.0088390592 Total CC2 energy: -106.0358344438 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC2 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1098393292 2.9888801890 2 0.1501010238 4.0844566281 3 0.1947401962 5.2991503012 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.925995114592908 @@ 1 2 -105.885733420050158 @@ 1 3 -105.841094247573082 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9889 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.0178 % Double Excitation Contribution : 16.9822 % ||T1||/||T2|| : 2.2110 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.851873 | | 1 1 | 3 4 | 39 | | -0.286596 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.289910 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.098916 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.175092 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.087655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.182228 Printed all double excitations greater than 0.082419 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0845 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.9338 % Double Excitation Contribution : 16.0662 % ||T1||/||T2|| : 2.2857 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | -0.250462 | | 1 1 | 2 4 | 38 | | 0.848566 | | 1 1 | 4 4 | 40 | | 0.220071 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.287503 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.176990 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9722 Printed all single excitations greater than 0.183231 Printed all double excitations greater than 0.080165 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2992 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.1013 % Double Excitation Contribution : 17.8987 % ||T1||/||T2|| : 2.1417 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.211190 | | 1 1 | 3 4 | 39 | | 0.870358 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.136579 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.250844 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.161133 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.132773 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.108635 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9691 Printed all single excitations greater than 0.181220 Printed all double excitations greater than 0.084614 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 37 Start vector guessed from diagonal ... selected element no. 38 Start vector guessed from diagonal ... selected element no. 39 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0638387161 1.7371398317 2 0.1427343671 3.8839997027 3 0.1919729272 5.2238490803 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.971995727705803 @@ 1 2 -105.893100076735593 @@ 1 3 -105.843861516607660 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.7371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5886 % Double Excitation Contribution (+/-): 0.2998 % / 1.1116 % ||T1||/||T2|| : 8.3577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.844291 | | 1 1 | 2 4 | 38 | | -0.245922 | | 1 1 | 3 4 | 39 | | -0.452077 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.049941 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.043696 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.023772 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.023772 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9916 Printed all single excitations greater than 0.198584 Printed all double excitations greater than 0.023761 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.8840 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5503 % Double Excitation Contribution (+/-): 0.5067 % / 4.9430 % ||T1||/||T2|| : 4.1653 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.235093 | | 1 1 | 2 4 | 38 | | 0.927737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.181927 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.056979 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.056366 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9775 Printed all single excitations greater than 0.194474 Printed all double excitations greater than 0.046689 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.2238 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8542 % Double Excitation Contribution (+/-): 0.5415 % / 5.6044 % ||T1||/||T2|| : 3.9078 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.397493 | | 1 1 | 3 4 | 39 | | 0.873133 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.181356 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.086800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.193757 Printed all double excitations greater than 0.049582 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289185918 3.5080533346 2 0.2556788068 6.9573742463 3 0.4002515105 10.8913976328 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.906915851971490 @@ 2 2 -105.780155637015113 @@ 2 3 -105.635582933321913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3921 % Double Excitation Contribution : 21.6079 % ||T1||/||T2|| : 1.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.857294 | | 2 1 | 2 4 | 17 | | -0.215775 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.330834 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.203248 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.118951 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.104370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.177079 Printed all double excitations greater than 0.092969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0263 % Double Excitation Contribution : 17.9737 % ||T1||/||T2|| : 2.1363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.197461 | | 2 1 | 2 4 | 17 | | 0.882020 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.278763 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.147965 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.155937 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.092215 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.088600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.181137 Printed all double excitations greater than 0.084791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7313 % Double Excitation Contribution : 17.2687 % ||T1||/||T2|| : 2.1888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.849498 | | 1 2 | 3 1 | 23 | | -0.288127 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.285972 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.131521 | | 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.128030 | | 2 1 1 1 | 5 12 2 3 | 10 36 | 1200 | -0.105171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.181914 Printed all double excitations greater than 0.083111 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 21 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1313567322 3.5743985087 2 0.2529484579 6.8830776740 3 0.3967956834 10.7973597928 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.904477711610724 @@ 2 2 -105.782885985892818 @@ 2 3 -105.639038760460906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9765 % Double Excitation Contribution (+/-): 0.5167 % / 5.5067 % ||T1||/||T2|| : 3.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.934227 | | 2 1 | 2 4 | 17 | | -0.250592 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.163655 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.099430 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.065688 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.058819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.193883 Printed all double excitations greater than 0.049086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2322 % Double Excitation Contribution (+/-): 0.4168 % / 4.3510 % ||T1||/||T2|| : 4.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.217075 | | 2 1 | 2 4 | 17 | | 0.949691 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.132843 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.076137 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055043 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.052773 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.058272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195174 Printed all double excitations greater than 0.043671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1812 % Double Excitation Contribution (+/-): 1.1571 % / 3.6617 % ||T1||/||T2|| : 4.4443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.889484 | | 1 2 | 3 1 | 23 | | -0.341485 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.122801 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.064405 | | 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.058581 | | 2 1 1 1 | 5 12 2 3 | 10 36 | (-) 1200 | 0.054501 | | 2 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | 0.055960 | | 1 1 2 1 | 11 1 1 4 | 31 37 | (+) 1255 | -0.058993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043904 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1289185918 3.5080533346 2 0.2556788068 6.9573742463 3 0.4002515105 10.8913976328 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.906915851971490 @@ 3 2 -105.780155637015113 @@ 3 3 -105.635582933321913 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5081 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.3921 % Double Excitation Contribution : 21.6079 % ||T1||/||T2|| : 1.9047 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.857294 | | 3 1 | 2 4 | 17 | | -0.215775 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.330834 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.203248 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.118951 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.104370 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.177079 Printed all double excitations greater than 0.092969 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.9574 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0263 % Double Excitation Contribution : 17.9737 % ||T1||/||T2|| : 2.1363 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.197461 | | 3 1 | 2 4 | 17 | | 0.882020 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.278763 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.147965 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.155937 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.092215 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.088600 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9784 Printed all single excitations greater than 0.181137 Printed all double excitations greater than 0.084791 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.8914 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.7313 % Double Excitation Contribution : 17.2687 % ||T1||/||T2|| : 2.1888 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.849498 | | 1 3 | 3 1 | 25 | | -0.288127 | +-----------------------------------------------------------------------------+ | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.285972 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.131521 | | 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.128030 | | 1 1 3 1 | 2 3 1 4 | 24 39 | 1316 | -0.105171 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.181914 Printed all double excitations greater than 0.083111 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 16 Start vector guessed from diagonal ... selected element no. 17 Start vector guessed from diagonal ... selected element no. 23 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1313567322 3.5743985087 2 0.2529484579 6.8830776740 3 0.3967956834 10.7973597928 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.904477711610724 @@ 3 2 -105.782885985892833 @@ 3 3 -105.639038760460906 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.5744 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.9765 % Double Excitation Contribution (+/-): 0.5167 % / 5.5067 % ||T1||/||T2|| : 3.9499 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.934227 | | 3 1 | 2 4 | 17 | | -0.250592 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.163655 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.099430 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.065688 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.058819 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.193883 Printed all double excitations greater than 0.049086 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.8831 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.2322 % Double Excitation Contribution (+/-): 0.4168 % / 4.3510 % ||T1||/||T2|| : 4.4692 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.217075 | | 3 1 | 2 4 | 17 | | 0.949691 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.132843 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.076137 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.055043 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.052773 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.058272 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9908 Printed all single excitations greater than 0.195174 Printed all double excitations greater than 0.043671 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 10.7974 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.1812 % Double Excitation Contribution (+/-): 1.1571 % / 3.6617 % ||T1||/||T2|| : 4.4443 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.889484 | | 1 3 | 3 1 | 25 | | -0.341485 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 1 5 3 4 | 11 41 | (+) 1371 | -0.058993 | | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.122801 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.064405 | | 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.058581 | | 1 1 3 1 | 2 3 1 4 | 24 39 | (-) 1316 | 0.054501 | | 1 1 3 1 | 3 8 1 4 | 25 44 | (+) 1487 | 0.055960 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9696 Printed all single excitations greater than 0.195122 Printed all double excitations greater than 0.043904 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3674562286 9.9989926158 2 0.4221330496 11.4868245992 3 0.4234358933 11.5222767811 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.668378215256979 @@ 4 2 -105.613701394263188 @@ 4 3 -105.612398550511926 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 9.9990 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 83.1357 % Double Excitation Contribution : 16.8643 % ||T1||/||T2|| : 2.2203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.911398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.282328 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.167219 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.134579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9780 Printed all single excitations greater than 0.182358 Printed all double excitations greater than 0.082132 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4868 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3212 % Double Excitation Contribution : 19.6788 % ||T1||/||T2|| : 2.0203 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.620398 | | 3 2 | 1 1 | 9 | | 0.620398 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.089317 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.214829 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.123371 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.089317 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.214829 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.123371 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9531 Printed all single excitations greater than 0.179244 Printed all double excitations greater than 0.088722 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5223 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3280 % Double Excitation Contribution : 19.6720 % ||T1||/||T2|| : 2.0207 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.621061 | | 3 2 | 1 1 | 9 | | 0.621061 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.089533 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.215482 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.123745 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.089533 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.215482 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.123745 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.179252 Printed all double excitations greater than 0.088706 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Start vector guessed from diagonal ... selected element no. 7 Start vector guessed from diagonal ... selected element no. 14 Start vector guessed from diagonal ... selected element no. 9 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3705329532 10.0827145515 2 0.4216936953 11.4748691619 3 0.4237499912 11.5308238198 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.665301490637404 @@ 4 2 -105.614140748514728 @@ 4 3 -105.612084452609494 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.0827 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.3057 % Double Excitation Contribution (+/-): 0.4475 % / 4.2467 % ||T1||/||T2|| : 4.5058 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.975508 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.141124 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.083487 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.062579 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.050985 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9925 Printed all single excitations greater than 0.195249 Printed all double excitations greater than 0.043333 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 11.4749 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7343 % Double Excitation Contribution (+/-): 3.8547 % / 5.4110 % ||T1||/||T2|| : 3.1293 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.656760 | | 3 2 | 1 1 | 9 | | 0.656760 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.099997 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.113473 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.065162 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.099997 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.113473 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.065162 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9576 Printed all single excitations greater than 0.190509 Printed all double excitations greater than 0.060879 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.5308 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.5768 % Double Excitation Contribution (+/-): 3.9209 % / 5.5023 % ||T1||/||T2|| : 3.1003 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.659451 | | 3 2 | 1 1 | 9 | | 0.659451 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.100919 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.114437 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.065723 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.100919 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.114437 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.065723 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9617 Printed all single excitations greater than 0.190344 Printed all double excitations greater than 0.061395 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -106.0358344438210167 Iter. 1: Coupled cluster CCSD energy : -105.9963689383256025 Iter. 2: Coupled cluster CCSD energy : -106.0073195509131381 Iter. 3: Coupled cluster CCSD energy : -106.0115763812218717 Iter. 4: Coupled cluster CCSD energy : -106.0101229717698743 Iter. 5: Coupled cluster CCSD energy : -106.0091635235479970 Iter. 6: Coupled cluster CCSD energy : -106.0081265342647043 Iter. 7: Coupled cluster CCSD energy : -106.0078546614968786 Iter. 8: Coupled cluster CCSD energy : -106.0078252643721868 Iter. 9: Coupled cluster CCSD energy : -106.0078526245024193 Iter. 10: Coupled cluster CCSD energy : -106.0078187374033689 Iter. 11: Coupled cluster CCSD energy : -106.0078151012493350 Iter. 12: Coupled cluster CCSD energy : -106.0078087467202437 Iter. 13: Coupled cluster CCSD energy : -106.0078021092539586 Iter. 14: Coupled cluster CCSD energy : -106.0077968958219401 Iter. 15: Coupled cluster CCSD energy : -106.0077966668072236 Iter. 16: Coupled cluster CCSD energy : -106.0077962868845276 Iter. 17: Coupled cluster CCSD energy : -106.0077963365756517 Iter. 18: Coupled cluster CCSD energy : -106.0077962868521411 Iter. 19: Coupled cluster CCSD energy : -106.0077962957639812 CCSD energy converged to within 0.10D-07 is -106.007796295764 Final 2-norm of the CC vector function: 5.81215544D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7690901334 Total RSTAR energy: -106.0358344438 Total CCSD energy: -106.0077962958 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +---------------------------+ ! CCSD Excitation Energies ! +---------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1100865466 2.9956073154 2 0.1702302801 4.6322015568 3 0.2237069522 6.0873758264 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.897709749182511 @@ 1 2 -105.837566015632490 @@ 1 3 -105.784089343575332 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9956 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.6424 % Double Excitation Contribution : 15.3576 % ||T1||/||T2|| : 2.3476 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.784844 | | 1 1 | 3 4 | 39 | | -0.406526 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.194756 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.166241 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.225448 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | -0.085555 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9513 Printed all single excitations greater than 0.184003 Printed all double excitations greater than 0.078378 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.6322 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3264 % Double Excitation Contribution : 10.6736 % ||T1||/||T2|| : 2.8929 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.899771 | | 1 1 | 4 4 | 40 | | 0.200218 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.177005 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.069016 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.148113 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.113013 | | 1 1 1 1 | 6 2 4 4 | 42 38 | 899 | 0.077783 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.189025 Printed all double excitations greater than 0.065341 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 6.0874 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.2860 % Double Excitation Contribution : 10.7140 % ||T1||/||T2|| : 2.8868 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.433867 | | 1 1 | 3 4 | 39 | | 0.831957 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.106019 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.078870 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.137672 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.129818 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.130538 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.089892 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9792 Printed all single excitations greater than 0.188983 Printed all double excitations greater than 0.065465 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0482147924 1.3119912401 2 0.1595514895 4.3416168818 3 0.2187513738 5.9525276788 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.959581503380576 @@ 1 2 -105.848244806275218 @@ 1 3 -105.789044921968596 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3120 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.9297 % Double Excitation Contribution (+/-): 0.1945 % / 0.8758 % ||T1||/||T2|| : 9.6140 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.797203 | | 1 1 | 2 4 | 38 | | -0.331120 | | 1 1 | 3 4 | 39 | | -0.482609 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.024672 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.037288 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198927 Printed all double excitations greater than 0.020691 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3416 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7530 % Double Excitation Contribution (+/-): 0.1914 % / 3.0557 % ||T1||/||T2|| : 5.4587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.288054 | | 1 1 | 2 4 | 38 | | 0.900011 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.124132 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.073983 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.053617 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9575 Printed all single excitations greater than 0.196726 Printed all double excitations greater than 0.036039 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9525 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.4147 % Double Excitation Contribution (+/-): 0.1855 % / 3.3998 % ||T1||/||T2|| : 5.1858 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.508368 | | 1 1 | 3 4 | 39 | | 0.832450 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.044983 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.136111 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.063058 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | -0.041654 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9888 Printed all single excitations greater than 0.196382 Printed all double excitations greater than 0.037870 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1551719637 4.2224439219 2 0.2661995741 7.2436588867 3 0.4197071604 11.4208127981 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.852624332097648 @@ 2 2 -105.741596721689419 @@ 2 3 -105.588089135334002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1727 % Double Excitation Contribution : 12.8273 % ||T1||/||T2|| : 2.6069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.868913 | | 2 1 | 2 4 | 17 | | -0.330285 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.085663 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.209862 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.145018 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.128764 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.087785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.186733 Printed all double excitations greater than 0.071630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1878 % Double Excitation Contribution : 12.8122 % ||T1||/||T2|| : 2.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.333463 | | 2 1 | 2 4 | 17 | | 0.870092 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.212923 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.135847 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.146392 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.088085 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.074049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.186749 Printed all double excitations greater than 0.071588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2738 % Double Excitation Contribution : 11.7262 % ||T1||/||T2|| : 2.7437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.217875 | | 2 1 | 3 4 | 18 | | 0.895718 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.199938 | | 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.139219 | | 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.125154 | | 2 1 1 1 | 1 7 2 3 | 6 31 | 1026 | -0.082349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.187908 Printed all double excitations greater than 0.068487 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1511252911 4.1123283611 2 0.2604975863 7.0884999066 3 0.4119944140 11.2109382919 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.856671004622939 @@ 2 2 -105.747298709461504 @@ 2 3 -105.595801881758433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5590 % Double Excitation Contribution (+/-): 0.1774 % / 3.2636 % ||T1||/||T2|| : 5.2973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.899177 | | 2 1 | 2 4 | 17 | | -0.383342 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.042365 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.103675 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.071447 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.064969 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.046282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5779 % Double Excitation Contribution (+/-): 0.1644 % / 3.2577 % ||T1||/||T2|| : 5.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.382478 | | 2 1 | 2 4 | 17 | | 0.903089 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.103827 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.068447 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.064895 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.046125 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.045472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.196548 Printed all double excitations greater than 0.036998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3695 % Double Excitation Contribution (+/-): 0.1862 % / 2.4443 % ||T1||/||T2|| : 6.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.563457 | | 1 2 | 2 1 | 22 | | -0.291032 | | 1 2 | 3 1 | 23 | | -0.322588 | | 2 1 | 3 4 | 18 | | -0.672394 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.069638 | | 2 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.048870 | | 2 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.043188 | | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.049255 | | 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.033099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032437 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1551719637 4.2224439219 2 0.2661995741 7.2436588867 3 0.4197071604 11.4208127981 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.852624332097648 @@ 3 2 -105.741596721689419 @@ 3 3 -105.588089135334002 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.2224 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1727 % Double Excitation Contribution : 12.8273 % ||T1||/||T2|| : 2.6069 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.868913 | | 3 1 | 2 4 | 17 | | -0.330285 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.085663 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.209862 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.145018 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.128764 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.087785 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9802 Printed all single excitations greater than 0.186733 Printed all double excitations greater than 0.071630 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2437 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.1878 % Double Excitation Contribution : 12.8122 % ||T1||/||T2|| : 2.6086 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.333463 | | 3 1 | 2 4 | 17 | | 0.870092 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.212923 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.135847 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.146392 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.088085 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.074049 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.186749 Printed all double excitations greater than 0.071588 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4208 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.2738 % Double Excitation Contribution : 11.7262 % ||T1||/||T2|| : 2.7437 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.217875 | | 3 1 | 3 4 | 18 | | 0.895718 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.199938 | | 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.139219 | | 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.125154 | | 3 1 1 1 | 1 7 2 3 | 6 31 | 1026 | -0.082349 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9652 Printed all single excitations greater than 0.187908 Printed all double excitations greater than 0.068487 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1511252911 4.1123283611 2 0.2604975863 7.0884999066 3 0.4119944140 11.2109382919 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.856671004622939 @@ 3 2 -105.747298709461504 @@ 3 3 -105.595801881758433 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1123 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5590 % Double Excitation Contribution (+/-): 0.1774 % / 3.2636 % ||T1||/||T2|| : 5.2973 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.899177 | | 3 1 | 2 4 | 17 | | -0.383342 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.042365 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.103675 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.071447 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.064969 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.046282 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9897 Printed all single excitations greater than 0.196529 Printed all double excitations greater than 0.037100 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0885 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.5779 % Double Excitation Contribution (+/-): 0.1644 % / 3.2577 % ||T1||/||T2|| : 5.3124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.382478 | | 3 1 | 2 4 | 17 | | 0.903089 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.103827 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.068447 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.064895 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.046125 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.045472 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9928 Printed all single excitations greater than 0.196548 Printed all double excitations greater than 0.036998 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2109 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3695 % Double Excitation Contribution (+/-): 0.1862 % / 2.4443 % ||T1||/||T2|| : 6.0841 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.563457 | | 1 3 | 2 1 | 24 | | -0.291032 | | 1 3 | 3 1 | 25 | | -0.322588 | | 3 1 | 3 4 | 18 | | -0.672394 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.069638 | | 3 1 1 1 | 4 7 1 3 | 4 31 | (-) 1024 | 0.048870 | | 3 1 1 1 | 5 7 1 3 | 5 31 | (-) 1025 | 0.043188 | | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.049255 | | 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.033099 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9854 Printed all single excitations greater than 0.197352 Printed all double excitations greater than 0.032437 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3754986166 10.2178371276 2 0.5136364664 13.9767592309 3 0.5156394239 14.0312624774 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.632297679128953 @@ 4 2 -105.494159829382951 @@ 4 3 -105.492156871869653 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2178 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.7954 % Double Excitation Contribution : 12.2046 % ||T1||/||T2|| : 2.6821 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.936549 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.217321 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.145554 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.140007 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.088586 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9864 Printed all single excitations greater than 0.187398 Printed all double excitations greater than 0.069870 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.9768 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.8386 % Double Excitation Contribution : 7.1614 % ||T1||/||T2|| : 3.6005 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.629193 | | 2 3 | 2 1 | 15 | | -0.246660 | | 3 2 | 1 1 | 9 | | 0.629193 | | 3 2 | 2 1 | 10 | | -0.246660 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.055323 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.093115 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.066603 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.055323 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.093115 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.066603 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9725 Printed all single excitations greater than 0.192706 Printed all double excitations greater than 0.053521 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0313 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.0373 % Double Excitation Contribution : 6.9627 % ||T1||/||T2|| : 3.6554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.631024 | | 2 3 | 2 1 | 15 | | 0.244377 | | 3 2 | 1 1 | 9 | | 0.631024 | | 3 2 | 2 1 | 10 | | -0.244377 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.055500 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.093407 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.066800 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.055500 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.093407 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.066800 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9738 Printed all single excitations greater than 0.192912 Printed all double excitations greater than 0.052774 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3761835690 10.2364756304 2 0.5098773079 13.8744673248 3 0.5152923922 14.0218192658 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.631612726730495 @@ 4 2 -105.497918987878265 @@ 4 3 -105.492503903519861 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2365 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6353 % Double Excitation Contribution (+/-): 0.1684 % / 3.1963 % ||T1||/||T2|| : 5.3591 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.982568 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.110903 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.074404 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.070603 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.047701 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9953 Printed all single excitations greater than 0.196606 Printed all double excitations greater than 0.036686 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 13.8745 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4487 % Double Excitation Contribution (+/-): 0.7727 % / 1.7786 % ||T1||/||T2|| : 6.1803 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.630979 | | 2 3 | 2 1 | 15 | | -0.278194 | | 3 2 | 1 1 | 9 | | 0.630979 | | 3 2 | 2 1 | 10 | | -0.278194 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.034912 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.047645 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.034052 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.034912 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.047645 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | -0.034052 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9800 Printed all single excitations greater than 0.197432 Printed all double excitations greater than 0.031945 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 14.0218 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.3759 % Double Excitation Contribution (+/-): 0.7873 % / 1.8369 % ||T1||/||T2|| : 6.0917 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.644083 | | 2 3 | 2 1 | 15 | | 0.252810 | | 3 2 | 1 1 | 9 | | 0.644083 | | 3 2 | 2 1 | 10 | | -0.252810 | +-----------------------------------------------------------------------------+ | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.035694 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.048482 | | 2 1 3 1 | 3 4 1 3 | 16 28 | (-) 1658 | -0.034690 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.035694 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.048482 | | 2 1 3 1 | 5 8 1 4 | 18 44 | (-) 1948 | 0.034690 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.197358 Printed all double excitations greater than 0.032398 CCR12 ANSATZ = 0 CCR12 APPROX = 0 ******************************************************************* * * *---------- >---------* *---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------* *---------- >---------* * * ******************************************************************* The Direct Coupled Cluster Energy Program ----------------------------------------- Number of t1 amplitudes : 58 Number of t2 amplitudes : 3072 Total number of amplitudes in ccsd : 3130 Iter. 1: Coupled cluster RSTAR energy : -106.0077962957639812 Iter. 1: Coupled cluster CC3 energy : -106.0235716346022627 Iter. 2: Coupled cluster CC3 energy : -106.0195759646231153 Iter. 3: Coupled cluster CC3 energy : -106.0204065139955389 Iter. 4: Coupled cluster CC3 energy : -106.0209581020147169 Iter. 5: Coupled cluster CC3 energy : -106.0211446405470355 Iter. 6: Coupled cluster CC3 energy : -106.0212311365651345 Iter. 7: Coupled cluster CC3 energy : -106.0212797423155990 Iter. 8: Coupled cluster CC3 energy : -106.0213029131163296 Iter. 9: Coupled cluster CC3 energy : -106.0212987135531648 Iter. 10: Coupled cluster CC3 energy : -106.0213053768631966 Iter. 11: Coupled cluster CC3 energy : -106.0213083080362111 Iter. 12: Coupled cluster CC3 energy : -106.0213093175741932 Iter. 13: Coupled cluster CC3 energy : -106.0213100934565063 Iter. 14: Coupled cluster CC3 energy : -106.0213109499056969 Iter. 15: Coupled cluster CC3 energy : -106.0213112312562060 Iter. 16: Coupled cluster CC3 energy : -106.0213112866028524 Iter. 17: Coupled cluster CC3 energy : -106.0213112910263220 CC3 energy converged to within 0.10D-07 is -106.021311291026 Final 2-norm of the CC vector function: 4.83336488D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -105.7690901334 Total RSTAR energy: -106.0077962958 Total CC3 energy: -106.0213112910 +--------------------------------------------+ ! Calculating singlet intermediates for CCLR ! +--------------------------------------------+ E-intermediates calculated Fock-intermediate calculated Gamma-intermediate calculated BF-intermediate calculated C-intermediate calculated D-intermediate calculated +--------------------------------------------+ ! Calculating triplet intermediates for CCLR ! +--------------------------------------------+ Triplet D and CD intermediate calculated ******************************************************************* * * *---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------* * * *---------- CALCULATION OF EXCITATION ENERGIES >---------* * * ******************************************************************* +--------------------------+ ! CC3 Excitation Energies ! +--------------------------+ -------------------------- Symmetry class Nr.: 1 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 3130 Converging for 3 roots. Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.223707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1066229464 2.9013579608 2 0.1668569247 4.5404078854 3 0.2187557914 5.9526478872 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.914688344598957 @@ 1 2 -105.854454366350907 @@ 1 3 -105.802555499654204 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.5925 % Double Excitation Contribution : 26.4075 % ||T1||/||T2|| : 1.6694 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.742503 | | 1 1 | 3 4 | 39 | | -0.372588 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.283227 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.210572 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.310460 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.171572 Printed all double excitations greater than 0.102777 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5404 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.7699 % Double Excitation Contribution : 21.2301 % ||T1||/||T2|| : 1.9262 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.850680 | | 1 1 | 4 4 | 40 | | 0.197158 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.281218 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.093146 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.209951 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.171590 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9612 Printed all single excitations greater than 0.177505 Printed all double excitations greater than 0.092152 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9526 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.3920 % Double Excitation Contribution : 20.6080 % ||T1||/||T2|| : 1.9628 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.388566 | | 1 1 | 3 4 | 39 | | 0.795302 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.168713 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.117078 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.206831 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.184275 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.193730 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.102521 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.178204 Printed all double excitations greater than 0.090792 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= 0.218756 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.106667 2.902567 2 0.166903 4.541652 3 0.218808 5.954071 Converged root to diff. -0.000052 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.802503188933599 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9026 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 73.6345 % Double Excitation Contribution : 26.3655 % ||T1||/||T2|| : 1.6712 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.742656 | | 1 1 | 3 4 | 39 | | -0.372737 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.282892 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.210455 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.310195 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9545 Printed all single excitations greater than 0.171621 Printed all double excitations greater than 0.102695 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5417 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8133 % Double Excitation Contribution : 21.1867 % ||T1||/||T2|| : 1.9287 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.850893 | | 1 1 | 4 4 | 40 | | 0.197161 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.280833 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.093084 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.209736 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.171414 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9611 Printed all single excitations greater than 0.177554 Printed all double excitations greater than 0.092058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.9541 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.4316 % Double Excitation Contribution : 20.5684 % ||T1||/||T2|| : 1.9652 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.388798 | | 1 1 | 3 4 | 39 | | 0.795436 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.168469 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.116917 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | -0.206604 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.184104 | | 1 1 1 1 | 3 3 4 4 | 39 39 | 780 | 0.193554 | | 1 1 1 1 | 4 3 4 4 | 40 39 | 819 | -0.102495 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9749 Printed all single excitations greater than 0.178249 Printed all double excitations greater than 0.090705 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= 0.166903 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107087 2.913999 2 0.167338 4.553486 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= 0.167338 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107081 2.913813 2 0.167333 4.553358 Converged root to diff. 0.000005 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.853978470824316 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9138 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.0723 % Double Excitation Contribution : 25.9277 % ||T1||/||T2|| : 1.6902 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.744283 | | 1 1 | 3 4 | 39 | | -0.374212 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.279507 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.209188 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.307303 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9541 Printed all single excitations greater than 0.172131 Printed all double excitations greater than 0.101838 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.5534 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2680 % Double Excitation Contribution : 20.7320 % ||T1||/||T2|| : 1.9554 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 2 4 | 38 | | 0.853098 | | 1 1 | 4 4 | 40 | | 0.197226 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | -0.276832 | | 1 1 1 1 | 4 1 4 4 | 40 37 | 817 | -0.092480 | | 1 1 1 1 | 2 2 4 4 | 38 38 | 741 | 0.207498 | | 1 1 1 1 | 3 2 4 4 | 39 38 | 779 | 0.169200 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9610 Printed all single excitations greater than 0.178065 Printed all double excitations greater than 0.091065 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107081 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107538 2.926246 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.107538 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.107533 2.926112 Converged root to diff. 0.000005 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.913778638008338 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.9261 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5364 % Double Excitation Contribution : 25.4636 % ||T1||/||T2|| : 1.7109 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.745863 | | 1 1 | 3 4 | 39 | | -0.376083 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 1 1 4 4 | 37 37 | 703 | -0.275811 | | 1 1 1 1 | 2 1 4 4 | 38 37 | 740 | 0.207698 | | 1 1 1 1 | 3 1 4 4 | 39 37 | 778 | 0.304332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9537 Printed all single excitations greater than 0.172669 Printed all double excitations greater than 0.100923 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 6202 Converging for 3 roots. Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.218751 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.0595152790 1.6194931237 2 0.1604313793 4.3655599002 3 0.2158324426 5.8730995203 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -105.961796012008847 @@ 1 2 -105.860879911773281 @@ 1 3 -105.805478848437133 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6195 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4430 % Double Excitation Contribution (+/-): 0.2609 % / 1.2960 % ||T1||/||T2|| : 7.9515 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.800518 | | 1 1 | 2 4 | 38 | | -0.320590 | | 1 1 | 3 4 | 39 | | -0.479342 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.038230 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049217 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.025644 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.025866 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.025861 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.025861 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024956 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5541 % Double Excitation Contribution (+/-): 0.3422 % / 7.1036 % ||T1||/||T2|| : 3.5257 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.265533 | | 1 1 | 2 4 | 38 | | 0.894880 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.206801 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.116637 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.069614 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192410 Printed all double excitations greater than 0.054574 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0425 % Double Excitation Contribution (+/-): 0.3727 % / 7.5848 % ||T1||/||T2|| : 3.4010 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.477112 | | 1 1 | 3 4 | 39 | | 0.824563 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.060014 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.220439 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.099436 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.191878 Printed all double excitations greater than 0.056418 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= 0.215832 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059505 1.619204 2 0.160463 4.366426 3 0.215865 5.873997 Converged root to diff. -0.000033 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 3 -105.805445856836386 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6192 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4435 % Double Excitation Contribution (+/-): 0.2609 % / 1.2956 % ||T1||/||T2|| : 7.9527 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.800499 | | 1 1 | 2 4 | 38 | | -0.320635 | | 1 1 | 3 4 | 39 | | -0.479348 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.038188 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.049217 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.025639 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.025869 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.025856 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.025856 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9899 Printed all single excitations greater than 0.198437 Printed all double excitations greater than 0.024952 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3664 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5642 % Double Excitation Contribution (+/-): 0.3416 % / 7.0942 % ||T1||/||T2|| : 3.5282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.265592 | | 1 1 | 2 4 | 38 | | 0.894899 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.206635 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.116587 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.069579 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9657 Printed all single excitations greater than 0.192421 Printed all double excitations greater than 0.054537 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 5.8740 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0530 % Double Excitation Contribution (+/-): 0.3720 % / 7.5750 % ||T1||/||T2|| : 3.4034 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.477182 | | 1 1 | 3 4 | 39 | | 0.824590 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.059983 | | 1 1 1 1 | 3 1 4 4 | 39 37 | (-) 778 | 0.220286 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | -0.099363 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9847 Printed all single excitations greater than 0.191889 Printed all double excitations greater than 0.056381 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= 0.160463 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059496 1.618965 2 0.160819 4.376101 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= 0.160819 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059497 1.619009 2 0.160821 4.376168 Converged root to diff. -0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -105.860490078395785 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6190 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.4658 % Double Excitation Contribution (+/-): 0.2574 % / 1.2768 % ||T1||/||T2|| : 8.0112 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.800388 | | 1 1 | 2 4 | 38 | | -0.321005 | | 1 1 | 3 4 | 39 | | -0.479509 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.037490 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.048832 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.025431 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.025707 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.025591 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.025591 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198460 Printed all double excitations greater than 0.024773 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.3762 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7830 % Double Excitation Contribution (+/-): 0.3319 % / 6.8852 % ||T1||/||T2|| : 3.5855 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.266690 | | 1 1 | 2 4 | 38 | | 0.895343 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.203048 | | 1 1 1 1 | 3 2 4 4 | 39 38 | (-) 779 | 0.114841 | | 1 1 1 1 | 4 2 4 4 | 40 38 | (-) 818 | -0.069107 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9654 Printed all single excitations greater than 0.192648 Printed all double excitations greater than 0.053729 Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.059497 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.059465 1.618125 Converged root to diff. 0.000032 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -105.961846307400961 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.6181 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.5011 % Double Excitation Contribution (+/-): 0.2522 % / 1.2468 % ||T1||/||T2|| : 8.1064 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 1 | 1 4 | 37 | | 0.800244 | | 1 1 | 2 4 | 38 | | -0.321432 | | 1 1 | 3 4 | 39 | | -0.479818 | +-----------------------------------------------------------------------------+ | 1 1 1 1 | 2 1 4 4 | 38 37 | (-) 740 | 0.036406 | | 1 1 1 1 | 4 1 4 4 | 40 37 | (-) 817 | -0.048187 | | 1 1 1 1 | 6 1 4 4 | 42 37 | (-) 898 | 0.025082 | | 1 1 1 1 | 4 3 4 4 | 40 39 | (-) 819 | 0.025412 | | 2 1 2 1 | 2 1 1 4 | 50 37 | (-) 1262 | 0.025181 | | 3 1 3 1 | 2 1 1 4 | 55 37 | (-) 1522 | 0.025181 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9900 Printed all single excitations greater than 0.198495 Printed all double excitations greater than 0.024486 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.419707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1495250439 4.0687834187 2 0.2633729886 7.1667435836 3 0.4191359830 11.4052702689 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.871786247122643 @@ 2 2 -105.757938302415639 @@ 2 3 -105.602175308052225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5263 % Double Excitation Contribution : 27.4737 % ||T1||/||T2|| : 1.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.795149 | | 2 1 | 2 4 | 17 | | -0.297050 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.115263 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.343487 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.214838 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.207135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.170325 Printed all double excitations greater than 0.104831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8194 % Double Excitation Contribution : 25.1806 % ||T1||/||T2|| : 1.7238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.287274 | | 2 1 | 2 4 | 17 | | 0.814296 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.319153 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.189545 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.202668 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100679 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.131338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.172996 Printed all double excitations greater than 0.100360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8479 % Double Excitation Contribution : 22.1521 % ||T1||/||T2|| : 1.8746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.446928 | | 1 2 | 3 1 | 23 | | -0.226510 | | 2 1 | 3 4 | 18 | | 0.704176 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.238872 | | 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.155498 | | 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.144171 | | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.182767 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.096772 | | 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.113566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.176463 Printed all double excitations greater than 0.094132 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= 0.419136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149542 4.069257 2 0.263385 7.167073 3 0.419146 11.405538 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.602165465160070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5266 % Double Excitation Contribution : 27.4734 % ||T1||/||T2|| : 1.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.795139 | | 2 1 | 2 4 | 17 | | -0.297077 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.115272 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.343482 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.214835 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.207132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.170325 Printed all double excitations greater than 0.104830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8194 % Double Excitation Contribution : 25.1806 % ||T1||/||T2|| : 1.7237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.287300 | | 2 1 | 2 4 | 17 | | 0.814286 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.319149 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.189543 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.202665 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100678 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.131350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.172996 Printed all double excitations greater than 0.100361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8477 % Double Excitation Contribution : 22.1523 % ||T1||/||T2|| : 1.8746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.446927 | | 1 2 | 3 1 | 23 | | -0.226509 | | 2 1 | 3 4 | 18 | | 0.704175 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.238872 | | 2 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.155497 | | 2 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.144171 | | 2 1 1 1 | 2 12 2 3 | 7 36 | 1197 | -0.182767 | | 2 1 1 1 | 3 12 2 3 | 8 36 | 1198 | 0.096772 | | 2 1 1 1 | 4 12 2 3 | 9 36 | 1199 | 0.113566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.176463 Printed all double excitations greater than 0.094132 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= 0.263385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151415 4.120225 2 0.264700 7.202857 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= 0.264700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151398 4.119736 2 0.264688 7.202515 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.756623711411009 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5107 % Double Excitation Contribution : 25.4893 % ||T1||/||T2|| : 1.7097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.805426 | | 2 1 | 2 4 | 17 | | -0.302179 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.113466 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.327346 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.206749 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.198080 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.102421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.172639 Printed all double excitations greater than 0.100974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3034 % Double Excitation Contribution : 23.6966 % ||T1||/||T2|| : 1.7944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.294675 | | 2 1 | 2 4 | 17 | | 0.820684 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.308625 | | 2 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.184045 | | 2 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.198034 | | 2 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100132 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.123694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.174704 Printed all double excitations greater than 0.097358 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152480 4.149187 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152460 4.148649 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -105.868851231278043 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6438 % Double Excitation Contribution : 24.3562 % ||T1||/||T2|| : 1.7623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.811251 | | 2 1 | 2 4 | 17 | | -0.305009 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.112208 | | 1 1 2 1 | 3 3 1 3 | 23 27 | 907 | -0.317963 | | 1 1 2 1 | 4 3 1 3 | 24 27 | 908 | 0.201923 | | 1 1 2 1 | 5 3 1 3 | 25 27 | 909 | 0.192773 | | 1 1 2 1 | 6 3 1 3 | 26 27 | 910 | -0.101895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.173947 Printed all double excitations greater than 0.098704 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.411994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1481095334 4.0302654195 2 0.2593944868 7.0584830419 3 0.4134057293 11.2493421333 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -105.873201757590650 @@ 2 2 -105.761916804240627 @@ 2 3 -105.607905561774714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2136 % Double Excitation Contribution (+/-): 0.3684 % / 8.4180 % ||T1||/||T2|| : 3.2220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.882605 | | 2 1 | 2 4 | 17 | | -0.353968 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067031 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.188651 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.117806 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.114073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1900 % Double Excitation Contribution (+/-): 0.3158 % / 7.4942 % ||T1||/||T2|| : 3.4357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.340011 | | 2 1 | 2 4 | 17 | | 0.895697 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.170346 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.102880 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.104540 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.080633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192031 Printed all double excitations greater than 0.055893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1765 % Double Excitation Contribution (+/-): 0.6131 % / 6.2104 % ||T1||/||T2|| : 3.6953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.674470 | | 1 2 | 2 1 | 22 | | -0.290343 | | 1 2 | 3 1 | 23 | | -0.358106 | | 2 1 | 3 4 | 18 | | -0.502784 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.077365 | | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.133826 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.068287 | | 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.081365 | | 1 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | -0.060230 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193056 Printed all double excitations greater than 0.052244 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= 0.413406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148085 4.029588 2 0.259399 7.058616 3 0.413390 11.248919 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 3 -105.607921104551366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2059 % Double Excitation Contribution (+/-): 0.3689 % / 8.4252 % ||T1||/||T2|| : 3.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.882590 | | 2 1 | 2 4 | 17 | | -0.353899 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067031 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.188756 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.117864 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.114118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1892 % Double Excitation Contribution (+/-): 0.3158 % / 7.4949 % ||T1||/||T2|| : 3.4355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.339886 | | 2 1 | 2 4 | 17 | | 0.895739 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.170350 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.102879 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.104543 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.080652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192030 Printed all double excitations greater than 0.055896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1708 % Double Excitation Contribution (+/-): 0.6139 % / 6.2153 % ||T1||/||T2|| : 3.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 21 | | 0.674421 | | 1 2 | 2 1 | 22 | | -0.290360 | | 1 2 | 3 1 | 23 | | -0.358112 | | 2 1 | 3 4 | 18 | | -0.502782 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.077386 | | 2 1 1 1 | 2 12 2 3 | 7 36 | (-) 1197 | 0.133907 | | 2 1 1 1 | 3 12 2 3 | 8 36 | (-) 1198 | -0.068316 | | 2 1 1 1 | 4 12 2 3 | 9 36 | (-) 1199 | -0.081401 | | 1 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | -0.060245 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193050 Printed all double excitations greater than 0.052265 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= 0.259399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149677 4.072929 2 0.260562 7.090243 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= 0.260562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149685 4.073141 2 0.260553 7.090021 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -105.760757808314168 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0477 % Double Excitation Contribution (+/-): 0.3323 % / 7.6201 % ||T1||/||T2|| : 3.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.885371 | | 2 1 | 2 4 | 17 | | -0.358401 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.064553 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.177404 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.111810 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.107908 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.056836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191883 Printed all double excitations greater than 0.056400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7771 % Double Excitation Contribution (+/-): 0.2892 % / 6.9336 % ||T1||/||T2|| : 3.5840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.346771 | | 2 1 | 2 4 | 17 | | 0.896389 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.163285 | | 2 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.099208 | | 2 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.100427 | | 2 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.054378 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.075922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.192642 Printed all double excitations greater than 0.053751 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150560 4.096952 Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150566 4.097112 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 -105.870745203729172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5019 % Double Excitation Contribution (+/-): 0.3131 % / 7.1850 % ||T1||/||T2|| : 3.5124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 1 | 1 4 | 16 | | 0.886885 | | 2 1 | 2 4 | 17 | | -0.360719 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.063041 | | 1 1 2 1 | 3 3 1 3 | 23 27 | (-) 907 | 0.171086 | | 1 1 2 1 | 4 3 1 3 | 24 27 | (-) 908 | -0.108375 | | 1 1 2 1 | 5 3 1 3 | 25 27 | (-) 909 | -0.104409 | | 1 1 2 1 | 6 3 1 3 | 26 27 | (-) 910 | 0.056339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.192356 Printed all double excitations greater than 0.054765 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2618 Converging for 3 roots. Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.419707 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1495250439 4.0687834187 2 0.2633729886 7.1667435836 3 0.4191359830 11.4052702689 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.871786247122643 @@ 3 2 -105.757938302415639 @@ 3 3 -105.602175308052225 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0688 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5263 % Double Excitation Contribution : 27.4737 % ||T1||/||T2|| : 1.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.795149 | | 3 1 | 2 4 | 17 | | -0.297050 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.115263 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.343487 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.214838 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.207135 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.170325 Printed all double excitations greater than 0.104831 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1667 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8194 % Double Excitation Contribution : 25.1806 % ||T1||/||T2|| : 1.7238 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.287274 | | 3 1 | 2 4 | 17 | | 0.814296 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.319153 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.189545 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.202668 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100679 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.131338 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.172996 Printed all double excitations greater than 0.100360 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8479 % Double Excitation Contribution : 22.1521 % ||T1||/||T2|| : 1.8746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.446928 | | 1 3 | 3 1 | 25 | | -0.226510 | | 3 1 | 3 4 | 18 | | 0.704176 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.238872 | | 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.155498 | | 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.144171 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.182767 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.096772 | | 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.113566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.176463 Printed all double excitations greater than 0.094132 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= 0.419136 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149542 4.069257 2 0.263385 7.167073 3 0.419146 11.405538 Converged root to diff. -0.000010 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.602165465160070 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0693 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 72.5266 % Double Excitation Contribution : 27.4734 % ||T1||/||T2|| : 1.6248 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.795139 | | 3 1 | 2 4 | 17 | | -0.297077 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.115272 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.343482 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.214835 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.207132 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9700 Printed all single excitations greater than 0.170325 Printed all double excitations greater than 0.104830 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.1671 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.8194 % Double Excitation Contribution : 25.1806 % ||T1||/||T2|| : 1.7237 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.287300 | | 3 1 | 2 4 | 17 | | 0.814286 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.319149 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.189543 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.202665 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100678 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.131350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9756 Printed all single excitations greater than 0.172996 Printed all double excitations greater than 0.100361 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.4055 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.8477 % Double Excitation Contribution : 22.1523 % ||T1||/||T2|| : 1.8746 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.446927 | | 1 3 | 3 1 | 25 | | -0.226509 | | 3 1 | 3 4 | 18 | | 0.704175 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | 1023 | -0.238872 | | 3 1 1 1 | 4 7 1 3 | 4 31 | 1024 | 0.155497 | | 3 1 1 1 | 5 7 1 3 | 5 31 | 1025 | 0.144171 | | 4 1 2 1 | 1 3 1 4 | 21 39 | 1313 | -0.182767 | | 4 1 2 1 | 2 3 1 4 | 22 39 | 1314 | 0.096772 | | 1 1 3 1 | 1 3 1 4 | 23 39 | 1315 | 0.113566 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9511 Printed all single excitations greater than 0.176463 Printed all double excitations greater than 0.094132 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= 0.263385 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151415 4.120225 2 0.264700 7.202857 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= 0.264700 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151398 4.119736 2 0.264688 7.202515 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.756623711411024 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1197 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 74.5107 % Double Excitation Contribution : 25.4893 % ||T1||/||T2|| : 1.7097 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.805426 | | 3 1 | 2 4 | 17 | | -0.302179 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.113466 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.327346 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.206749 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.198080 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.102421 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9760 Printed all single excitations greater than 0.172639 Printed all double excitations greater than 0.100974 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.2025 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.3034 % Double Excitation Contribution : 23.6966 % ||T1||/||T2|| : 1.7944 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.294675 | | 3 1 | 2 4 | 17 | | 0.820684 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | -0.308625 | | 3 1 1 1 | 4 5 3 3 | 14 29 | 966 | 0.184045 | | 3 1 1 1 | 5 5 3 3 | 15 29 | 967 | 0.198034 | | 3 1 1 1 | 1 5 4 3 | 16 29 | 968 | -0.100132 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.123694 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9767 Printed all single excitations greater than 0.174704 Printed all double excitations greater than 0.097358 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151398 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152480 4.149187 Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152480 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152460 4.148649 Converged root to diff. 0.000020 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -105.868851231278057 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1486 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.6438 % Double Excitation Contribution : 24.3562 % ||T1||/||T2|| : 1.7623 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.811251 | | 3 1 | 2 4 | 17 | | -0.305009 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | 965 | 0.112208 | | 1 1 3 1 | 1 3 1 3 | 23 27 | 907 | -0.317963 | | 1 1 3 1 | 2 3 1 3 | 24 27 | 908 | 0.201923 | | 1 1 3 1 | 3 3 1 3 | 25 27 | 909 | 0.192773 | | 1 1 3 1 | 4 3 1 3 | 26 27 | 910 | -0.101895 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9763 Printed all single excitations greater than 0.173947 Printed all double excitations greater than 0.098704 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 5202 Converging for 3 roots. Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.411994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1481095334 4.0302654195 2 0.2593944868 7.0584830419 3 0.4134057293 11.2493421333 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -105.873201757590650 @@ 3 2 -105.761916804240641 @@ 3 3 -105.607905561774714 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0303 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2136 % Double Excitation Contribution (+/-): 0.3684 % / 8.4180 % ||T1||/||T2|| : 3.2220 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.882605 | | 3 1 | 2 4 | 17 | | -0.353968 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067031 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.188651 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.117806 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.114073 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191012 Printed all double excitations greater than 0.059284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1900 % Double Excitation Contribution (+/-): 0.3158 % / 7.4942 % ||T1||/||T2|| : 3.4357 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.340011 | | 3 1 | 2 4 | 17 | | 0.895697 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.170346 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.102880 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.104540 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.080633 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192031 Printed all double excitations greater than 0.055893 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2493 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1765 % Double Excitation Contribution (+/-): 0.6131 % / 6.2104 % ||T1||/||T2|| : 3.6953 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.674470 | | 1 3 | 2 1 | 24 | | -0.290343 | | 1 3 | 3 1 | 25 | | -0.358106 | | 3 1 | 3 4 | 18 | | -0.502784 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.077365 | | 3 1 1 1 | 1 7 1 4 | 1 43 | (-) 1429 | -0.060230 | | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.133826 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.068287 | | 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.081365 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193056 Printed all double excitations greater than 0.052244 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= 0.413406 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148085 4.029588 2 0.259399 7.058616 3 0.413390 11.248919 Converged root to diff. 0.000016 for root 3 in 2 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 3 -105.607921104551366 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0296 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.2059 % Double Excitation Contribution (+/-): 0.3689 % / 8.4252 % ||T1||/||T2|| : 3.2204 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.882590 | | 3 1 | 2 4 | 17 | | -0.353899 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.067031 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.188756 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.117864 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.114118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9855 Printed all single excitations greater than 0.191004 Printed all double excitations greater than 0.059310 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0586 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1892 % Double Excitation Contribution (+/-): 0.3158 % / 7.4949 % ||T1||/||T2|| : 3.4355 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.339886 | | 3 1 | 2 4 | 17 | | 0.895739 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.170350 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.102879 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.104543 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.080652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9874 Printed all single excitations greater than 0.192030 Printed all double excitations greater than 0.055896 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 11.2489 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.1708 % Double Excitation Contribution (+/-): 0.6139 % / 6.2153 % ||T1||/||T2|| : 3.6936 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 23 | | 0.674421 | | 1 3 | 2 1 | 24 | | -0.290360 | | 1 3 | 3 1 | 25 | | -0.358112 | | 3 1 | 3 4 | 18 | | -0.502782 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 7 1 3 | 3 31 | (-) 1023 | -0.077386 | | 3 1 1 1 | 1 7 1 4 | 1 43 | (-) 1429 | -0.060245 | | 4 1 2 1 | 1 3 1 4 | 21 39 | (-) 1313 | 0.133907 | | 4 1 2 1 | 2 3 1 4 | 22 39 | (-) 1314 | -0.068316 | | 1 1 3 1 | 1 3 1 4 | 23 39 | (-) 1315 | -0.081401 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9793 Printed all single excitations greater than 0.193050 Printed all double excitations greater than 0.052265 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= 0.259399 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149677 4.072929 2 0.260562 7.090243 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= 0.260562 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.149685 4.073141 2 0.260553 7.090021 Converged root to diff. 0.000008 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -105.760757808314182 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.0477 % Double Excitation Contribution (+/-): 0.3323 % / 7.6201 % ||T1||/||T2|| : 3.4022 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.885371 | | 3 1 | 2 4 | 17 | | -0.358401 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.064553 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.177404 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.111810 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.107908 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.056836 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9876 Printed all single excitations greater than 0.191883 Printed all double excitations greater than 0.056400 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0900 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7771 % Double Excitation Contribution (+/-): 0.2892 % / 6.9336 % ||T1||/||T2|| : 3.5840 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.346771 | | 3 1 | 2 4 | 17 | | 0.896389 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | 0.163285 | | 3 1 1 1 | 4 5 3 3 | 14 29 | (-) 966 | -0.099208 | | 3 1 1 1 | 5 5 3 3 | 15 29 | (-) 967 | -0.100427 | | 3 1 1 1 | 1 5 4 3 | 16 29 | (-) 968 | 0.054378 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.075922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9895 Printed all single excitations greater than 0.192642 Printed all double excitations greater than 0.053751 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.149685 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150560 4.096952 Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150560 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.150566 4.097112 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 -105.870745203729172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0971 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.5019 % Double Excitation Contribution (+/-): 0.3131 % / 7.1850 % ||T1||/||T2|| : 3.5124 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 3 1 | 1 4 | 16 | | 0.886885 | | 3 1 | 2 4 | 17 | | -0.360719 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 5 3 3 | 13 29 | (-) 965 | -0.063041 | | 1 1 3 1 | 1 3 1 3 | 23 27 | (-) 907 | 0.171086 | | 1 1 3 1 | 2 3 1 3 | 24 27 | (-) 908 | -0.108375 | | 1 1 3 1 | 3 3 1 3 | 25 27 | (-) 909 | -0.104409 | | 1 1 3 1 | 4 3 1 3 | 26 27 | (-) 910 | 0.056339 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9878 Printed all single excitations greater than 0.192356 Printed all double excitations greater than 0.054765 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 2218 Converging for 3 roots. Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.515639 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3743755061 10.1872757361 2 0.4744825289 12.9113263935 3 0.4764922952 12.9660149166 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.646935784896044 @@ 4 2 -105.546828762175807 @@ 4 3 -105.544818995868582 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1873 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.4819 % Double Excitation Contribution : 24.5181 % ||T1||/||T2|| : 1.7546 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.868369 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.339494 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.207388 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.206453 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.106902 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9830 Printed all single excitations greater than 0.173761 Printed all double excitations greater than 0.099032 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9113 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.9821 % Double Excitation Contribution : 37.0179 % ||T1||/||T2|| : 1.3044 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.534774 | | 2 3 | 2 1 | 15 | | -0.163983 | | 3 2 | 1 1 | 9 | | 0.534774 | | 3 2 | 2 1 | 10 | | -0.163983 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.172208 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.311974 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.165791 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.172208 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.311974 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.165791 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.158722 Printed all double excitations greater than 0.121685 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9660 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 62.9410 % Double Excitation Contribution : 37.0590 % ||T1||/||T2|| : 1.3032 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.536099 | | 2 3 | 2 1 | 15 | | 0.160191 | | 3 2 | 1 1 | 9 | | 0.536099 | | 3 2 | 2 1 | 10 | | -0.160191 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.172951 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.313251 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.166486 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.172951 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.313251 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.166486 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.158671 Printed all double excitations greater than 0.121752 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= 0.476492 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374676 10.195441 2 0.477362 12.989681 3 0.479400 13.045141 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= 0.479400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374654 10.194843 2 0.477161 12.984213 3 0.479197 13.039621 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= 0.479197 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374657 10.194943 2 0.477179 12.984694 3 0.479215 13.040104 Converged root to diff. -0.000018 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.542096266462025 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1949 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8556 % Double Excitation Contribution : 24.1444 % ||T1||/||T2|| : 1.7725 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.870521 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.336261 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.205804 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.204880 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.106652 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9831 Printed all single excitations greater than 0.174190 Printed all double excitations greater than 0.098274 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9847 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1944 % Double Excitation Contribution : 34.8056 % ||T1||/||T2|| : 1.3686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.543213 | | 2 3 | 2 1 | 15 | | -0.169372 | | 3 2 | 1 1 | 9 | | 0.543213 | | 3 2 | 2 1 | 10 | | -0.169372 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.166390 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.299700 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.161224 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.166390 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.299700 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.161224 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.161486 Printed all double excitations greater than 0.117993 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0401 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.1732 % Double Excitation Contribution : 34.8268 % ||T1||/||T2|| : 1.3680 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.544637 | | 2 3 | 2 1 | 15 | | 0.165501 | | 3 2 | 1 1 | 9 | | 0.544637 | | 3 2 | 2 1 | 10 | | -0.165501 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | -0.167133 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.300974 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.161921 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.167133 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | 0.300974 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | -0.161921 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.161460 Printed all double excitations greater than 0.118028 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= 0.477179 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374678 10.195501 2 0.477313 12.988336 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= 0.477313 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.374675 10.195435 2 0.477300 12.987988 Converged root to diff. 0.000013 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.544011487136885 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.1954 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.8739 % Double Excitation Contribution : 24.1261 % ||T1||/||T2|| : 1.7734 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.870626 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.336115 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.205728 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.204822 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.106621 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9832 Printed all single excitations greater than 0.174211 Printed all double excitations greater than 0.098237 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9880 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 65.3104 % Double Excitation Contribution : 34.6896 % ||T1||/||T2|| : 1.3721 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.543694 | | 2 3 | 2 1 | 15 | | -0.169519 | | 3 2 | 1 1 | 9 | | 0.543694 | | 3 2 | 2 1 | 10 | | -0.169519 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | 1949 | 0.166074 | | 2 1 3 1 | 2 4 1 3 | 15 28 | 1657 | -0.299045 | | 2 1 3 1 | 3 4 1 3 | 16 28 | 1658 | 0.160993 | | 2 1 3 1 | 4 4 1 3 | 17 28 | 1659 | 0.166074 | | 2 1 3 1 | 4 8 1 4 | 17 44 | 1947 | -0.299045 | | 2 1 3 1 | 5 8 1 4 | 18 44 | 1948 | 0.160993 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.161630 Printed all double excitations greater than 0.117796 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.374675 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375373 10.214431 Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.375373 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.375363 10.214145 Converged root to diff. 0.000011 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.645948367880777 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2141 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.8132 % Double Excitation Contribution : 23.1868 % ||T1||/||T2|| : 1.8201 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.876006 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | 1541 | -0.327885 | | 4 1 1 1 | 2 10 4 2 | 8 22 | 1542 | 0.201640 | | 3 1 2 1 | 1 10 1 2 | 9 22 | 1543 | 0.200808 | | 3 1 2 1 | 2 10 1 2 | 10 22 | 1544 | -0.105925 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9834 Printed all single excitations greater than 0.175286 Printed all double excitations greater than 0.096305 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 4418 Converging for 3 roots. Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.515292 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.3759262029 10.2294723412 2 0.4725893800 12.8598111920 3 0.4757905440 12.9469192956 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -105.645385088144209 @@ 4 2 -105.548721911052056 @@ 4 3 -105.545520747049707 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2295 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.1698 % Double Excitation Contribution (+/-): 0.3178 % / 7.5124 % ||T1||/||T2|| : 3.4309 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.959540 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.188265 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.115270 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.114625 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.057983 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9929 Printed all single excitations greater than 0.192010 Printed all double excitations greater than 0.055965 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.8598 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.9319 % Double Excitation Contribution (+/-): 11.0645 % / 11.0035 % ||T1||/||T2|| : 1.8792 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.588140 | | 2 3 | 2 1 | 15 | | -0.199268 | | 3 2 | 1 1 | 9 | | 0.588140 | | 3 2 | 2 1 | 10 | | -0.199268 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | 0.096740 | | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.093977 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.178357 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.169554 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | 0.096740 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.093977 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.178357 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.169554 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9637 Printed all single excitations greater than 0.176558 Printed all double excitations greater than 0.093953 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 12.9469 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.4537 % Double Excitation Contribution (+/-): 11.3370 % / 11.2093 % ||T1||/||T2|| : 1.8535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.593034 | | 2 3 | 2 1 | 15 | | 0.182621 | | 3 2 | 1 1 | 9 | | 0.593034 | | 3 2 | 2 1 | 10 | | -0.182621 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | -0.098360 | | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.095147 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.181232 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.171794 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | 0.098360 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.095147 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.181232 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.171794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9655 Printed all single excitations greater than 0.176016 Printed all double excitations greater than 0.094966 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= 0.475791 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376228 10.237681 2 0.475412 12.936624 3 0.478705 13.026215 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= 0.478705 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376196 10.236820 2 0.475225 12.931543 3 0.478512 13.020986 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= 0.478512 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376195 10.236783 2 0.475232 12.931720 3 0.478519 13.021159 Converged root to diff. -0.000006 for root 3 in 4 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 3 -105.542792491235758 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3307 % Double Excitation Contribution (+/-): 0.3099 % / 7.3594 % ||T1||/||T2|| : 3.4697 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.960383 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.185969 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.114081 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.113400 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.057847 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9930 Printed all single excitations greater than 0.192178 Printed all double excitations greater than 0.055387 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9317 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.7237 % Double Excitation Contribution (+/-): 10.0132 % / 10.2630 % ||T1||/||T2|| : 1.9829 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.593718 | | 2 3 | 2 1 | 15 | | -0.204511 | | 3 2 | 1 1 | 9 | | 0.593718 | | 3 2 | 2 1 | 10 | | -0.204511 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | 0.091927 | | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.090362 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.168491 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.162213 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | 0.091927 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.090362 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.168491 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.162213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9650 Printed all single excitations greater than 0.178576 Printed all double excitations greater than 0.090058 Analysis of the Coupled Cluster Excitation Vector Number : 3 ------------------------------------------------------------- Excitation Energy : 13.0212 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.2768 % Double Excitation Contribution (+/-): 10.2621 % / 10.4611 % ||T1||/||T2|| : 1.9559 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | -0.599001 | | 2 3 | 2 1 | 15 | | 0.187381 | | 3 2 | 1 1 | 9 | | 0.599001 | | 3 2 | 2 1 | 10 | | -0.187381 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | -0.093495 | | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | 0.091513 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.171270 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.164408 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | 0.093495 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.091513 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | 0.171270 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | -0.164408 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9668 Printed all single excitations greater than 0.178075 Printed all double excitations greater than 0.091045 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= 0.475232 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376238 10.237955 2 0.475441 12.937416 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= 0.475441 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376239 10.237995 2 0.475431 12.937128 Converged root to diff. 0.000011 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -105.545880569181293 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2380 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.3407 % Double Excitation Contribution (+/-): 0.3092 % / 7.3501 % ||T1||/||T2|| : 3.4722 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.960436 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.185840 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.114012 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.113348 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.057810 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9931 Printed all single excitations greater than 0.192188 Printed all double excitations greater than 0.055351 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 12.9371 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 79.8648 % Double Excitation Contribution (+/-): 9.9317 % / 10.2036 % ||T1||/||T2|| : 1.9916 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 3 | 1 1 | 14 | | 0.594208 | | 2 3 | 2 1 | 15 | | -0.204768 | | 3 2 | 1 1 | 9 | | 0.594208 | | 3 2 | 2 1 | 10 | | -0.204768 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 9 1 4 | 1 45 | (+) 1949 | 0.091541 | | 4 1 1 1 | 1 9 1 4 | 1 45 | (-) 1949 | -0.090057 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (+) 1657 | -0.167708 | | 2 1 3 1 | 2 4 1 3 | 15 28 | (-) 1657 | 0.161626 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (+) 1659 | 0.091541 | | 2 1 3 1 | 4 4 1 3 | 17 28 | (-) 1659 | -0.090057 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (+) 1947 | -0.167708 | | 2 1 3 1 | 4 8 1 4 | 17 44 | (-) 1947 | 0.161626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9651 Printed all single excitations greater than 0.178734 Printed all double excitations greater than 0.089745 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376239 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376899 10.255931 Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.376899 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.376903 10.256052 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -105.644408303377148 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 10.2561 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.7191 % Double Excitation Contribution (+/-): 0.2915 % / 6.9894 % ||T1||/||T2|| : 3.5686 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 4 1 | 1 4 | 7 | | 0.962414 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 1 10 4 2 | 7 22 | (-) 1541 | 0.180350 | | 4 1 1 1 | 2 10 4 2 | 8 22 | (-) 1542 | -0.111134 | | 3 1 2 1 | 1 10 1 2 | 9 22 | (-) 1543 | -0.110412 | | 3 1 2 1 | 2 10 1 2 | 10 22 | (-) 1544 | 0.057428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9933 Printed all single excitations greater than 0.192582 Printed all double excitations greater than 0.053966 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -105.7690901334 Total MP2 energy: -106.0088390592 Total CC2 energy: -106.0358344438 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1098393 | 2.98888 | 24106.946 | 83.02 | | ^1A1 | 2 | 0.1501010 | 4.08446 | 32943.367 | 83.93 | | ^1A1 | 3 | 0.1947402 | 5.29915 | 42740.532 | 82.10 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0638387 | 1.73714 | 14010.979 | 98.59 | | ^3A1 | 2 | 0.1427344 | 3.88400 | 31326.572 | 94.55 | | ^3A1 | 3 | 0.1919729 | 5.22385 | 42133.187 | 93.85 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1289186 | 3.50805 | 28294.360 | 78.39 | | ^1B1 | 2 | 0.2556788 | 6.95737 | 56115.011 | 82.03 | | ^1B1 | 3 | 0.4002515 | 10.89140 | 87845.052 | 82.73 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1313567 | 3.57440 | 28829.470 | 93.98 | | ^3B1 | 2 | 0.2529485 | 6.88308 | 55515.769 | 95.23 | | ^3B1 | 3 | 0.3967957 | 10.79736 | 87086.586 | 95.18 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1289186 | 3.50805 | 28294.360 | 78.39 | | ^1B2 | 2 | 0.2556788 | 6.95737 | 56115.011 | 82.03 | | ^1B2 | 3 | 0.4002515 | 10.89140 | 87845.052 | 82.73 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1313567 | 3.57440 | 28829.470 | 93.98 | | ^3B2 | 2 | 0.2529485 | 6.88308 | 55515.769 | 95.23 | | ^3B2 | 3 | 0.3967957 | 10.79736 | 87086.586 | 95.18 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3674562 | 9.99899 | 80647.320 | 83.14 | | ^1A2 | 2 | 0.4221330 | 11.48682 | 92647.495 | 80.32 | | ^1A2 | 3 | 0.4234359 | 11.52228 | 92933.436 | 80.33 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3705330 | 10.08271 | 81322.583 | 95.31 | | ^3A2 | 2 | 0.4216937 | 11.47487 | 92551.067 | 90.73 | | ^3A2 | 3 | 0.4237500 | 11.53082 | 93002.372 | 90.58 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.9259951146 2 ^1A1 -105.8857334201 3 ^1A1 -105.8410942476 1 ^3A1 -105.9719957277 2 ^3A1 -105.8931000767 3 ^3A1 -105.8438615166 1 ^1B1 -105.9069158520 2 ^1B1 -105.7801556370 3 ^1B1 -105.6355829333 1 ^3B1 -105.9044777116 2 ^3B1 -105.7828859859 3 ^3B1 -105.6390387605 1 ^1B2 -105.9069158520 2 ^1B2 -105.7801556370 3 ^1B2 -105.6355829333 1 ^3B2 -105.9044777116 2 ^3B2 -105.7828859859 3 ^3B2 -105.6390387605 1 ^1A2 -105.6683782153 2 ^1A2 -105.6137013943 3 ^1A2 -105.6123985505 1 ^3A2 -105.6653014906 2 ^3A2 -105.6141407485 3 ^3A2 -105.6120844526 Total SCF energy: -105.7690901334 Total RSTAR energy: -106.0358344438 Total CCSD energy: -106.0077962958 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1100865 | 2.99561 | 24161.204 | 84.64 | | ^1A1 | 2 | 0.1702303 | 4.63220 | 37361.228 | 89.33 | | ^1A1 | 3 | 0.2237070 | 6.08738 | 49098.000 | 89.29 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0482148 | 1.31199 | 10581.924 | 98.93 | | ^3A1 | 2 | 0.1595515 | 4.34162 | 35017.504 | 96.75 | | ^3A1 | 3 | 0.2187514 | 5.95253 | 48010.377 | 96.41 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1551720 | 4.22244 | 34056.309 | 87.17 | | ^1B1 | 2 | 0.2661996 | 7.24366 | 58424.053 | 87.19 | | ^1B1 | 3 | 0.4197072 | 11.42081 | 92115.073 | 88.27 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1511253 | 4.11233 | 33168.167 | 96.56 | | ^3B1 | 2 | 0.2604976 | 7.08850 | 57172.611 | 96.58 | | ^3B1 | 3 | 0.4119944 | 11.21094 | 90422.321 | 97.37 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1551720 | 4.22244 | 34056.309 | 87.17 | | ^1B2 | 2 | 0.2661996 | 7.24366 | 58424.053 | 87.19 | | ^1B2 | 3 | 0.4197072 | 11.42081 | 92115.073 | 88.27 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1511253 | 4.11233 | 33168.167 | 96.56 | | ^3B2 | 2 | 0.2604976 | 7.08850 | 57172.611 | 96.58 | | ^3B2 | 3 | 0.4119944 | 11.21094 | 90422.321 | 97.37 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3754986 | 10.21784 | 82412.420 | 87.80 | | ^1A2 | 2 | 0.5136365 | 13.97676 | 112730.173 | 92.84 | | ^1A2 | 3 | 0.5156394 | 14.03126 | 113169.771 | 93.04 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3761836 | 10.23648 | 82562.749 | 96.64 | | ^3A2 | 2 | 0.5098773 | 13.87447 | 111905.133 | 97.45 | | ^3A2 | 3 | 0.5152924 | 14.02182 | 113093.607 | 97.38 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.8977097492 2 ^1A1 -105.8375660156 3 ^1A1 -105.7840893436 1 ^3A1 -105.9595815034 2 ^3A1 -105.8482448063 3 ^3A1 -105.7890449220 1 ^1B1 -105.8526243321 2 ^1B1 -105.7415967217 3 ^1B1 -105.5880891353 1 ^3B1 -105.8566710046 2 ^3B1 -105.7472987095 3 ^3B1 -105.5958018818 1 ^1B2 -105.8526243321 2 ^1B2 -105.7415967217 3 ^1B2 -105.5880891353 1 ^3B2 -105.8566710046 2 ^3B2 -105.7472987095 3 ^3B2 -105.5958018818 1 ^1A2 -105.6322976791 2 ^1A2 -105.4941598294 3 ^1A2 -105.4921568719 1 ^3A2 -105.6316127267 2 ^3A2 -105.4979189879 3 ^3A2 -105.4925039035 Total SCF energy: -105.7690901334 Total RSTAR energy: -106.0077962958 Total CC3 energy: -106.0213112910 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1075327 | 2.92611 | 23600.689 | 74.54 | | ^1A1 | 2 | 0.1673328 | 4.55336 | 36725.309 | 79.27 | | ^1A1 | 3 | 0.2188081 | 5.95407 | 48022.827 | 79.43 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0594650 | 1.61812 | 13051.055 | 98.50 | | ^3A1 | 2 | 0.1608212 | 4.37617 | 35296.176 | 92.78 | | ^3A1 | 3 | 0.2158654 | 5.87400 | 47376.986 | 92.05 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1524601 | 4.14865 | 33461.115 | 75.64 | | ^1B1 | 2 | 0.2646876 | 7.20252 | 58092.208 | 76.30 | | ^1B1 | 3 | 0.4191458 | 11.40554 | 91991.875 | 77.85 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1505661 | 4.09711 | 33045.436 | 92.50 | | ^3B1 | 2 | 0.2605535 | 7.09002 | 57184.879 | 92.78 | | ^3B1 | 3 | 0.4133902 | 11.24892 | 90728.658 | 93.17 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1524601 | 4.14865 | 33461.115 | 75.64 | | ^1B2 | 2 | 0.2646876 | 7.20252 | 58092.208 | 76.30 | | ^1B2 | 3 | 0.4191458 | 11.40554 | 91991.875 | 77.85 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1505661 | 4.09711 | 33045.436 | 92.50 | | ^3B2 | 2 | 0.2605535 | 7.09002 | 57184.879 | 92.78 | | ^3B2 | 3 | 0.4133902 | 11.24892 | 90728.658 | 93.17 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.3753629 | 10.21414 | 82382.638 | 76.81 | | ^1A2 | 2 | 0.4772998 | 12.98799 | 104755.198 | 65.31 | | ^1A2 | 3 | 0.4792150 | 13.04010 | 105175.540 | 65.17 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.3769030 | 10.25605 | 82720.644 | 92.72 | | ^3A2 | 2 | 0.4754307 | 12.93713 | 104344.981 | 79.86 | | ^3A2 | 3 | 0.4785188 | 13.02116 | 105022.736 | 79.28 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -105.9137786380 2 ^1A1 -105.8539784708 3 ^1A1 -105.8025031889 1 ^3A1 -105.9618463074 2 ^3A1 -105.8604900784 3 ^3A1 -105.8054458568 1 ^1B1 -105.8688512313 2 ^1B1 -105.7566237114 3 ^1B1 -105.6021654652 1 ^3B1 -105.8707452037 2 ^3B1 -105.7607578083 3 ^3B1 -105.6079211046 1 ^1B2 -105.8688512313 2 ^1B2 -105.7566237114 3 ^1B2 -105.6021654652 1 ^3B2 -105.8707452037 2 ^3B2 -105.7607578083 3 ^3B2 -105.6079211046 1 ^1A2 -105.6459483679 2 ^1A2 -105.5440114871 3 ^1A2 -105.5420962665 1 ^3A2 -105.6444083034 2 ^3A2 -105.5458805692 3 ^3A2 -105.5427924912 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 1414.693 199.996 Date and time (Linux) : Wed Oct 9 16:40:12 2019 Host name : nazare066.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 23 minutes 35 seconds Total wall time used in DALTON: 3 minutes 20 seconds Date and time (Linux) : Wed Oct 9 16:40:12 2019 Host name : nazare066.cluster